Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:51:29 UTC

Update Date

2021-09-26 22:56:10 UTC

HMDB ID

HMDB0246845

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate

Description

(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit. Based on a literature review very few articles have been published on (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4s)-4-[[4-(3-amino-1-oxo-5,6,6a,7-tetrahydro-2h-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112101512D          

 33 36  0  0  0  0            999 V2000
   -2.6486   -9.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -8.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -7.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -7.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -7.6306    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4736   -7.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -9.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -8.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236   -7.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -6.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -6.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -6.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -7.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -6.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -6.9406    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9440   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -4.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -4.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  2   6   1  30  -1
M  END

HMDB0246845
     RDKit          3D
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-iu...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -9.2986   -1.2251    0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9202   -0.9167    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -0.0994    1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    0.1940    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.3297    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -1.1609   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -1.6664   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -1.4506   -0.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.0008    0.6180 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8164   -0.5535    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    0.1414    0.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.1145    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.7092   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.7871   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.0135   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.1040   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.0026   -2.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.7608   -1.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    0.6377   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    0.2170   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -1.1124   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.6190    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -0.9328    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -2.8181    1.5757 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3771    1.9202   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    2.8971   -2.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    2.0696   -2.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.8394    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.8979    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    0.9902    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    1.2100    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.3269    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547    1.0564    2.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6096   -2.0962   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9833   -0.5455    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4413   -2.0753   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -1.4579   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.3326   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.4685   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    1.4845   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.1883   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736    0.1048   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239    0.9934    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.9819    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.8506   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    1.3816   -3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    1.4611    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.5657    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    0.3804    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.9234    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    2.0963    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.5502    3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    2.3515    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140    1.5320    3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 31  9  1  0
 33  4  1  0
 29 12  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
M  CHG  2   9   1  24  -1
M  END


  Mrv1652309112101512D          

 33 36  0  0  0  0            999 V2000
   -2.6486   -9.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -8.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -7.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -7.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -7.6306    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4736   -7.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -8.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -9.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -8.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236   -7.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -6.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -6.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736   -6.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -7.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -6.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -6.9406    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9440   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -4.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -4.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  2   6   1  30  -1
M  END
> <DATABASE_ID>
HMDB0246845

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(C(=O)N1)[N+]1=CN(CC1CN2)C1=CC=C(C=C1)C(=O)NC(CCC([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)

> <INCHI_KEY>
MEANFMOQMXYMCT-UHFFFAOYSA-N

> <FORMULA>
C20H21N7O6

> <MOLECULAR_WEIGHT>
455.431

> <EXACT_MASS>
455.155331424

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31071847794891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-8-{4-[(1,3-dicarboxypropyl)carbamoyl]phenyl}-1-oxo-1H,2H,5H,6H,6aH,7H,8H-10lambda5-imidazo[1,5-f]pteridin-10-ylium

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-4.574936226805079

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.051046617069587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2144329953181745

> <JCHEM_PKA_STRONGEST_BASIC>
-0.924641181332258

> <JCHEM_POLAR_SURFACE_AREA>
192.29

> <JCHEM_REFRACTIVITY>
145.20919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-8-{4-[(1,3-dicarboxypropyl)carbamoyl]phenyl}-1-oxo-2H,5H,6H,6aH,7H-10lambda5-imidazo[1,5-f]pteridin-10-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246845
     RDKit          3D
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-iu...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -9.2986   -1.2251    0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9202   -0.9167    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -0.0994    1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    0.1940    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.3297    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -1.1609   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -1.6664   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -1.4506   -0.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.0008    0.6180 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8164   -0.5535    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    0.1414    0.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.1145    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.7092   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.7871   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.0135   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.1040   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.0026   -2.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.7608   -1.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    0.6377   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    0.2170   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -1.1124   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.6190    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -0.9328    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -2.8181    1.5757 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3771    1.9202   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    2.8971   -2.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    2.0696   -2.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.8394    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.8979    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    0.9902    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    1.2100    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.3269    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547    1.0564    2.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6096   -2.0962   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9833   -0.5455    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4413   -2.0753   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -1.4579   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.3326   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.4685   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    1.4845   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.1883   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736    0.1048   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239    0.9934    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.9819    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.8506   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    1.3816   -3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    1.4611    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.5657    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    0.3804    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.9234    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    2.0963    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.5502    3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    2.3515    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140    1.5320    3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 31  9  1  0
 33  4  1  0
 29 12  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
M  CHG  2   9   1  24  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.944 -16.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.174 -15.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.668 -15.257   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.507 -13.726   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.914 -13.099   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.944 -14.244   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0      -6.484 -14.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.254 -15.577   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -6.484 -16.911   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -8.794 -15.577   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -9.564 -14.244   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -8.794 -12.910   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -7.254 -12.910   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.484 -11.576   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0     -11.104 -14.244   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.173 -12.956   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.173 -11.416   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.161 -10.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.494 -11.416   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.494 -12.956   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.161 -13.726   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.828 -10.646   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.828  -9.106   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.162 -11.416   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.495 -10.646   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.829 -11.416   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.163 -10.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.496 -11.416   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.830 -10.646   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.496 -12.956   0.000  0.00  0.00           O-1
HETATM   31  C   UNK     0       5.495  -9.106   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.829  -8.336   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.162  -8.336   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    1                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15   11                                                            
CONECT   16    4   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0246845
HETATM    1  N1  UNL     1      -9.299  -1.225   0.159  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.920  -0.917   0.271  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.491  -0.099   1.250  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.186   0.194   1.357  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.264  -0.330   0.476  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.716  -1.161  -0.515  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.947  -1.666  -1.338  1.00  0.00           O  
HETATM    8  N3  UNL     1      -7.052  -1.451  -0.611  1.00  0.00           N  
HETATM    9  N4  UNL     1      -3.894   0.001   0.618  1.00  0.00           N1+
HETATM   10  C5  UNL     1      -2.816  -0.553   0.198  1.00  0.00           C  
HETATM   11  N5  UNL     1      -1.649   0.141   0.592  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.321   0.114   0.097  1.00  0.00           C  
HETATM   13  C7  UNL     1       0.048  -0.709  -0.952  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.290  -0.787  -1.474  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.304   0.014  -0.935  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.628  -0.104  -1.524  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.845  -1.003  -2.411  1.00  0.00           O  
HETATM   18  N6  UNL     1       4.658   0.761  -1.124  1.00  0.00           N  
HETATM   19  C11 UNL     1       5.972   0.638  -1.712  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.975   0.217  -0.639  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.505  -1.112  -0.096  1.00  0.00           C  
HETATM   22  C14 UNL     1       7.410  -1.619   0.960  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.424  -0.933   1.283  1.00  0.00           O  
HETATM   24  O4  UNL     1       7.147  -2.818   1.576  1.00  0.00           O1-
HETATM   25  C15 UNL     1       6.377   1.920  -2.333  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.592   2.897  -2.280  1.00  0.00           O  
HETATM   27  O6  UNL     1       7.593   2.070  -2.967  1.00  0.00           O  
HETATM   28  C16 UNL     1       1.976   0.839   0.103  1.00  0.00           C  
HETATM   29  C17 UNL     1       0.679   0.898   0.622  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.071   0.990   1.720  1.00  0.00           C  
HETATM   31  C19 UNL     1      -3.522   1.210   1.377  1.00  0.00           C  
HETATM   32  C20 UNL     1      -4.328   1.327   2.624  1.00  0.00           C  
HETATM   33  N7  UNL     1      -5.755   1.056   2.402  1.00  0.00           N  
HETATM   34  H1  UNL     1      -9.610  -2.096  -0.290  1.00  0.00           H  
HETATM   35  H2  UNL     1      -9.983  -0.546   0.545  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.441  -2.075  -1.345  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.772  -1.458  -0.397  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.748  -1.333  -1.370  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.509  -1.468  -2.312  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.497   1.484  -0.418  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.952  -0.188  -2.437  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.974   0.105  -1.084  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.924   0.993   0.159  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.458  -0.982   0.254  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.494  -1.851  -0.938  1.00  0.00           H  
HETATM   46  H13 UNL     1       7.989   1.382  -3.599  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.755   1.461   0.526  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.488   1.566   1.435  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.927   0.380   2.627  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.499   1.923   1.734  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.627   2.096   0.718  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.982   0.550   3.346  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.227   2.351   3.020  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.414   1.532   3.052  1.00  0.00           H  
CONECT    1    2   34   35
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   33
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   36
CONECT    9   10   10   31
CONECT   10   11   37
CONECT   11   12   30
CONECT   12   13   13   29
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   28
CONECT   16   17   17   18
CONECT   18   19   40
CONECT   19   20   25   41
CONECT   20   21   42   43
CONECT   21   22   44   45
CONECT   22   23   23   24
CONECT   25   26   26   27
CONECT   27   46
CONECT   28   29   29   47
CONECT   29   48
CONECT   30   31   49   50
CONECT   31   32   51
CONECT   32   33   52   53
CONECT   33   54
END

HMDB0246845
     RDKit          3D
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-iu...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -9.2986   -1.2251    0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9202   -0.9167    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -0.0994    1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859    0.1940    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -0.3297    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -1.1609   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -1.6664   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -1.4506   -0.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.0008    0.6180 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8164   -0.5535    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    0.1414    0.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.1145    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.7092   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.7871   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.0135   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.1040   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.0026   -2.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.7608   -1.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    0.6377   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    0.2170   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -1.1124   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.6190    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -0.9328    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -2.8181    1.5757 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3771    1.9202   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    2.8971   -2.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927    2.0696   -2.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.8394    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788    0.8979    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    0.9902    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    1.2100    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.3269    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547    1.0564    2.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6096   -2.0962   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9833   -0.5455    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4413   -2.0753   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -1.4579   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.3326   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.4685   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    1.4845   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.1883   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736    0.1048   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239    0.9934    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.9819    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.8506   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    1.3816   -3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    1.4611    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.5657    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    0.3804    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.9234    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    2.0963    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.5502    3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    2.3515    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140    1.5320    3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 31  9  1  0
 33  4  1  0
 29 12  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
 33 54  1  0
M  CHG  2   9   1  24  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-F]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoic acid	Generator

Chemical Formula

C₂₀H₂₁N₇O₆

Average Molecular Weight

455.431

Monoisotopic Molecular Weight

455.155331424

IUPAC Name

3-amino-8-{4-[(1,3-dicarboxypropyl)carbamoyl]phenyl}-1-oxo-1H,2H,5H,6H,6aH,7H,8H-10lambda5-imidazo[1,5-f]pteridin-10-ylium

Traditional Name

3-amino-8-{4-[(1,3-dicarboxypropyl)carbamoyl]phenyl}-1-oxo-2H,5H,6H,6aH,7H-10lambda5-imidazo[1,5-f]pteridin-10-ylium

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(C(=O)N1)[N+]1=CN(CC1CN2)C1=CC=C(C=C1)C(=O)NC(CCC([O-])=O)C(O)=O

InChI Identifier

InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)

InChI Key

MEANFMOQMXYMCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids

Alternative Parents

Substituents

Tetrahydrofolic acid
Glutamic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Benzamide
Benzoyl
Aniline or substituted anilines
Aminopyrimidine
Pyrimidone
Benzenoid
Monocyclic benzene moiety
Pyrimidine
Dicarboxylic acid or derivatives
Heteroaromatic compound
2-imidazoline
Vinylogous amide
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Carboxylic acid amidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Amidine
Azacycle
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.95	ALOGPS
logP	-4.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.21 m³·mol⁻¹	ChemAxon
Polarizability	45.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.353	30932474
DeepCCS	[M-H]-	193.958	30932474
DeepCCS	[M-2H]-	226.841	30932474
DeepCCS	[M+Na]+	202.266	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.0601 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	612.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	94.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	250.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	355.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	611.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	614.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	187.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	874.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	463.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	307.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	304.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate	NC1=NC2=C(C(=O)N1)[N+]1=CN(CC1CN2)C1=CC=C(C=C1)C(=O)NC(CCC([O-])=O)C(O)=O	5518.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate	NC1=NC2=C(C(=O)N1)[N+]1=CN(CC1CN2)C1=CC=C(C=C1)C(=O)NC(CCC([O-])=O)C(O)=O	4299.3	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate	NC1=NC2=C(C(=O)N1)[N+]1=CN(CC1CN2)C1=CC=C(C=C1)C(=O)NC(CCC([O-])=O)C(O)=O	5237.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2	4878.9	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2	4460.0	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2	6475.8	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C)C2=O	4837.6	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C)C2=O	4492.3	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C)C2=O	6398.5	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #11	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)[NH]C2=O	4594.1	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #11	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)[NH]C2=O	4450.9	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #11	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)[NH]C2=O	6236.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C	4728.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C	4383.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C	6398.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1	4867.9	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1	4364.6	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1	6509.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1	4675.8	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1	4467.8	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1	6195.8	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C	4929.4	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C	4543.3	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #5	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C	6560.1	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2	4948.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2	4559.3	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2	6506.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2	4831.1	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2	4480.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2	6532.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C	4850.1	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C	4626.8	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C	6247.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	4810.7	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	4390.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	6557.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1	4799.1	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1	4464.9	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1	6151.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4781.4	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4563.7	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	5952.5	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2	4795.5	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2	4505.8	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2	6145.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C	4858.0	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C	4621.6	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C	5911.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4631.1	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4541.9	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	5917.5	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #14	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C)C2=O	4654.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #14	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C)C2=O	4449.2	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #14	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C)C2=O	6108.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2	4849.4	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2	4462.5	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2	6092.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2	4726.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2	4461.5	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2	6149.5	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4684.8	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4516.3	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	5866.4	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C	4710.9	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C	4376.3	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C	6224.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	4516.9	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	4451.2	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	5914.5	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1	4706.9	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1	4432.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1	6074.6	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C	4959.6	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C	4580.6	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #8	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C	6184.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	4749.9	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	4492.5	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	6209.8	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C	4664.9	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C	4499.1	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C	5819.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4596.8	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4551.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #10	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	5625.2	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4666.4	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4579.2	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	5609.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1	4815.8	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1	4520.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1	5774.2	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1	4668.9	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1	4516.1	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1	5584.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2	4682.5	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2	4487.6	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2	5782.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4700.7	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4532.6	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	5558.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4530.1	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4514.5	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	5580.4	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	4556.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	4448.9	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	5834.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	4767.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	4570.5	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	5825.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #9	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4846.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #9	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4620.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,4TMS,isomer #9	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5616.5	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C	4680.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C	4565.0	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C	5491.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	4529.8	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	4559.2	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	5325.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1	4714.8	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1	4582.5	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1	5299.8	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4567.5	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	4556.1	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)CC1CN2[Si](C)(C)C	5314.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #5	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4666.6	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #5	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4626.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,5TMS,isomer #5	C[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5348.5	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	4594.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	4636.7	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)N([Si](C)(C)C)CC3C2)C=C1)[Si](C)(C)C	5061.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5314.6	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	4895.1	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	6357.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	5317.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	4888.5	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	6315.5	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)[NH]C2=O	5147.0	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)[NH]C2=O	4862.6	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)[NH]C2=O	6210.7	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C(C)(C)C	5246.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C(C)(C)C	4826.9	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)NCC3C2)C=C1)[Si](C)(C)C(C)(C)C	6313.6	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1	5316.4	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1	4815.6	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1	6374.1	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1	5212.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1	4866.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1	6179.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C(C)(C)C	5356.5	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C(C)(C)C	4959.9	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C(C)(C)C	6415.8	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2	5390.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2	4988.8	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2	6339.2	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5293.0	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	4912.9	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	6402.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5277.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5009.2	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	6210.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	5280.8	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	4828.6	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	6410.1	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)NCC3C2)C=C1	5397.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)NCC3C2)C=C1	5116.2	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)NCC3C2)C=C1	6006.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	5377.7	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	5156.1	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)C=[N+]2C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	5871.8	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5402.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5161.1	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	6008.6	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5462.5	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5211.5	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5851.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5266.0	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5139.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5885.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	5361.4	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	5068.7	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N1CC2CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=[N+]2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	6044.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5417.7	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5141.7	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5964.6	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5316.7	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	5105.3	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)N(C(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)CC1CN2	6040.0	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5290.2	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5113.9	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O[Si](C)(C)C(C)(C)C)C=C3)CC1CN2[Si](C)(C)C(C)(C)C	5837.1	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C(C)(C)C	5361.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C(C)(C)C	5044.0	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)NCC3C2)C=C1)[Si](C)(C)C(C)(C)C	6112.3	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1)[Si](C)(C)C(C)(C)C	5233.7	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1)[Si](C)(C)C(C)(C)C	5056.1	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)[NH]C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1)[Si](C)(C)C(C)(C)C	5919.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1	5389.6	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1	5052.3	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)[O-])NC(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)N([Si](C)(C)C(C)(C)C)CC3C2)C=C1	6017.4	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C(C)(C)C	5495.3	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C(C)(C)C	5237.8	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)[N+]1=CN(C3=CC=C(C(=O)NC(CCC(=O)[O-])C(=O)O)C=C3)CC1CN2)[Si](C)(C)C(C)(C)C	6008.9	Standard polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	5374.5	Semi standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	5136.4	Standard non polar	33892256
(4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C=[N+]3C4=C(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)NCC3C2)C=C1)C(CCC(=O)[O-])C(=O)O	6045.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0405900000-6de91fb62315335a30a7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11232844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12306813

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate (HMDB0246845)

MOL for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

3D MOL for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

3D SDF for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

3D-SDF for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

PDB for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

3D PDB for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

SMILES for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

INCHI for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

Structure for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

3D Structure for HMDB0246845 ((4S)-4-[[4-(3-Amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra