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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:35:36 UTC

Update Date

2021-09-26 23:14:01 UTC

HMDB ID

HMDB0257575

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid

Description

3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,9-dihydro-1H-purin-2-ylidene)amino]ethyl}phenyl)propanoic acid belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,9-dihydro-1H-purin-2-ylidene)amino]ethyl}phenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[4-[2-[[6-amino-9-[(2r,3r,4s,5s)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid 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


  Mrv1652309112120352D          

 38 41  0  0  0  0            999 V2000
   -2.3455    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    4.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  9 36  1  0  0  0  0
  8 37  1  0  0  0  0
  6 38  1  0  0  0  0
M  END

HMDB0257575
     RDKit          3D
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4...
 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112120352D          

 38 41  0  0  0  0            999 V2000
   -2.3455    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    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  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  9 36  1  0  0  0  0
  8 37  1  0  0  0  0
  6 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257575

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N7O7/c1-2-30(12-32)22(37)19-17(35)18(36)23(38-19)31-11-27-16-20(25)28-24(29-21(16)31)26-10-9-14-5-3-13(4-6-14)7-8-15(33)34/h3-6,11-12,17-19,22-23,35-37H,2,7-10H2,1H3,(H,33,34)(H3,25,26,28,29)

> <INCHI_KEY>
XGEUXUWQOHFDSY-UHFFFAOYSA-N

> <FORMULA>
C24H31N7O7

> <MOLECULAR_WEIGHT>
529.554

> <EXACT_MASS>
529.228496366

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.29409953015656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-9H-purin-2-yl)amino]ethyl}phenyl)propanoic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-1.1217348048893396

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.128506337276583

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6317367655589194

> <JCHEM_PKA_STRONGEST_BASIC>
5.6609678070508656

> <JCHEM_POLAR_SURFACE_AREA>
209.17999999999995

> <JCHEM_REFRACTIVITY>
135.89760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}purin-2-yl)amino]ethyl}phenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257575
     RDKit          3D
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4...
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.2199    2.0128    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    1.1856    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    1.4901    0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9635    2.5303    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    2.8226   -0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522    0.7637   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1037   -0.5785   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    0.7091   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.1175   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -1.1711   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -1.8445    0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -2.9919    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -3.4142    1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -2.5641    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -2.4947    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -3.4915    2.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.4663    0.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -0.5258    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.5391   -0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.6966   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -0.4524   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -0.3447   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -0.9572    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132   -0.8722    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -0.1682   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666   -0.0928    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    1.1171    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7445    2.3646    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643    2.7758    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    3.1237   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    0.4342   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265    0.3425   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.5699   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -1.5840    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -0.9115   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -0.0997   -2.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -0.0336   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    0.8008   -3.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.4808    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545    2.9444    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    2.3571    3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161    1.4089    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    0.1024    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2652    3.0804    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2273    1.1717   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9159   -0.5699   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    1.7712   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.7166   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -3.4962    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -3.9748    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.7814    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.2741   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.6871    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6765   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.4701   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.3915   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -1.5014    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537   -1.3479    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3195   -0.0667   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847   -1.0238    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    1.1461    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194    1.0896    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759    2.7053   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576    0.9627   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.8057   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -1.8338   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -0.4669   -2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -0.7506   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    0.5306   -3.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  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
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  2  0
 10 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  8  1  0
 34 11  1  0
 34 14  1  0
 32 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 12 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
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      -4.378   8.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.886   6.487   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.725   8.018   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.533   0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.866  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.866  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.533  -2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.200  -2.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.534  -2.073   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.867  -2.843   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.201  -2.073   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.867  -4.383   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   38                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    9                                                            
CONECT   37    8                                                            
CONECT   38    6                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0257575
HETATM    1  C1  UNL     1      -5.220   2.013   2.141  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.420   1.186   1.796  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.997   1.490   0.515  1.00  0.00           N  
HETATM    4  C3  UNL     1      -7.963   2.530   0.437  1.00  0.00           C  
HETATM    5  O1  UNL     1      -8.483   2.823  -0.671  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.652   0.764  -0.671  1.00  0.00           C  
HETATM    7  O2  UNL     1      -7.104  -0.578  -0.580  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.218   0.709  -1.040  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.377   0.118  -0.146  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.117  -1.171  -0.593  1.00  0.00           C  
HETATM   11  N2  UNL     1      -3.105  -1.844   0.122  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.343  -2.992   0.832  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.204  -3.414   1.411  1.00  0.00           N  
HETATM   14  C8  UNL     1      -1.229  -2.564   1.091  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.120  -2.495   1.394  1.00  0.00           C  
HETATM   16  N4  UNL     1       0.686  -3.491   2.214  1.00  0.00           N  
HETATM   17  N5  UNL     1       0.807  -1.466   0.881  1.00  0.00           N  
HETATM   18  C10 UNL     1       0.225  -0.526   0.098  1.00  0.00           C  
HETATM   19  N6  UNL     1       1.015   0.539  -0.408  1.00  0.00           N  
HETATM   20  C11 UNL     1       2.429   0.697  -0.150  1.00  0.00           C  
HETATM   21  C12 UNL     1       3.167  -0.452  -0.771  1.00  0.00           C  
HETATM   22  C13 UNL     1       4.634  -0.345  -0.536  1.00  0.00           C  
HETATM   23  C14 UNL     1       5.161  -0.957   0.591  1.00  0.00           C  
HETATM   24  C15 UNL     1       6.513  -0.872   0.828  1.00  0.00           C  
HETATM   25  C16 UNL     1       7.320  -0.168  -0.076  1.00  0.00           C  
HETATM   26  C17 UNL     1       8.767  -0.093   0.196  1.00  0.00           C  
HETATM   27  C18 UNL     1       9.130   1.117   1.035  1.00  0.00           C  
HETATM   28  C19 UNL     1       8.745   2.365   0.338  1.00  0.00           C  
HETATM   29  O4  UNL     1       7.564   2.776   0.259  1.00  0.00           O  
HETATM   30  O5  UNL     1       9.729   3.124  -0.261  1.00  0.00           O  
HETATM   31  C20 UNL     1       6.777   0.434  -1.190  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.426   0.343  -1.417  1.00  0.00           C  
HETATM   33  N7  UNL     1      -1.083  -0.570  -0.212  1.00  0.00           N  
HETATM   34  C22 UNL     1      -1.814  -1.584   0.281  1.00  0.00           C  
HETATM   35  C23 UNL     1      -3.852  -0.912  -2.054  1.00  0.00           C  
HETATM   36  O6  UNL     1      -2.748  -0.100  -2.264  1.00  0.00           O  
HETATM   37  C24 UNL     1      -5.075  -0.034  -2.368  1.00  0.00           C  
HETATM   38  O7  UNL     1      -4.859   0.801  -3.437  1.00  0.00           O  
HETATM   39  H1  UNL     1      -4.258   1.481   2.132  1.00  0.00           H  
HETATM   40  H2  UNL     1      -5.154   2.944   1.523  1.00  0.00           H  
HETATM   41  H3  UNL     1      -5.344   2.357   3.210  1.00  0.00           H  
HETATM   42  H4  UNL     1      -7.216   1.409   2.564  1.00  0.00           H  
HETATM   43  H5  UNL     1      -6.154   0.102   1.820  1.00  0.00           H  
HETATM   44  H6  UNL     1      -8.265   3.080   1.314  1.00  0.00           H  
HETATM   45  H7  UNL     1      -7.227   1.172  -1.556  1.00  0.00           H  
HETATM   46  H8  UNL     1      -7.916  -0.570  -0.023  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.907   1.771  -1.284  1.00  0.00           H  
HETATM   48  H10 UNL     1      -5.094  -1.717  -0.563  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.294  -3.496   0.924  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.539  -3.975   1.861  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.320  -3.781   3.141  1.00  0.00           H  
HETATM   52  H14 UNL     1       0.575   1.274  -1.011  1.00  0.00           H  
HETATM   53  H15 UNL     1       2.650   0.687   0.943  1.00  0.00           H  
HETATM   54  H16 UNL     1       2.800   1.676  -0.535  1.00  0.00           H  
HETATM   55  H17 UNL     1       2.967  -0.470  -1.862  1.00  0.00           H  
HETATM   56  H18 UNL     1       2.823  -1.392  -0.299  1.00  0.00           H  
HETATM   57  H19 UNL     1       4.548  -1.501   1.292  1.00  0.00           H  
HETATM   58  H20 UNL     1       6.954  -1.348   1.709  1.00  0.00           H  
HETATM   59  H21 UNL     1       9.319  -0.067  -0.747  1.00  0.00           H  
HETATM   60  H22 UNL     1       9.085  -1.024   0.719  1.00  0.00           H  
HETATM   61  H23 UNL     1      10.204   1.146   1.246  1.00  0.00           H  
HETATM   62  H24 UNL     1       8.619   1.090   2.026  1.00  0.00           H  
HETATM   63  H25 UNL     1      10.576   2.705  -0.576  1.00  0.00           H  
HETATM   64  H26 UNL     1       7.458   0.963  -1.847  1.00  0.00           H  
HETATM   65  H27 UNL     1       4.995   0.806  -2.275  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.857  -1.834  -2.654  1.00  0.00           H  
HETATM   67  H29 UNL     1      -2.142  -0.467  -2.953  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.911  -0.751  -2.536  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.043   0.531  -3.949  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4    6
CONECT    4    5    5   44
CONECT    6    7    8   45
CONECT    7   46
CONECT    8    9   37   47
CONECT    9   10
CONECT   10   11   35   48
CONECT   11   12   34
CONECT   12   13   13   49
CONECT   13   14
CONECT   14   15   15   34
CONECT   15   16   17
CONECT   16   50   51
CONECT   17   18   18
CONECT   18   19   33
CONECT   19   20   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   23   32
CONECT   23   24   57
CONECT   24   25   25   58
CONECT   25   26   31
CONECT   26   27   59   60
CONECT   27   28   61   62
CONECT   28   29   29   30
CONECT   30   63
CONECT   31   32   32   64
CONECT   32   65
CONECT   33   34   34
CONECT   35   36   37   66
CONECT   36   67
CONECT   37   38   68
CONECT   38   69
END

HMDB0257575
     RDKit          3D
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4...
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.2199    2.0128    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201    1.1856    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    1.4901    0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9635    2.5303    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    2.8226   -0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522    0.7637   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1037   -0.5785   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    0.7091   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    0.1175   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -1.1711   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -1.8445    0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -2.9919    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -3.4142    1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -2.5641    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -2.4947    1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -3.4915    2.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.4663    0.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255   -0.5258    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.5391   -0.4078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.6966   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -0.4524   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -0.3447   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -0.9572    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132   -0.8722    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -0.1682   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666   -0.0928    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    1.1171    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7445    2.3646    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643    2.7758    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    3.1237   -0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    0.4342   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265    0.3425   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.5699   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -1.5840    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -0.9115   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -0.0997   -2.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -0.0336   -2.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    0.8008   -3.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.4808    2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545    2.9444    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    2.3571    3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2161    1.4089    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    0.1024    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2652    3.0804    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2273    1.1717   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9159   -0.5699   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    1.7712   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.7166   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -3.4962    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -3.9748    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -3.7814    3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.2741   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.6871    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6765   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -0.4701   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -1.3915   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -1.5014    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537   -1.3479    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3195   -0.0667   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847   -1.0238    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    1.1461    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194    1.0896    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759    2.7053   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576    0.9627   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    0.8057   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -1.8338   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -0.4669   -2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -0.7506   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    0.5306   -3.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  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
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  2  0
 10 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  8  1  0
 34 11  1  0
 34 14  1  0
 32 22  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 12 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,9-dihydro-1H-purin-2-ylidene)amino]ethyl}phenyl)propanoate	Generator
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate	Generator

Chemical Formula

C₂₄H₃₁N₇O₇

Average Molecular Weight

529.554

Monoisotopic Molecular Weight

529.228496366

IUPAC Name

3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-9H-purin-2-yl)amino]ethyl}phenyl)propanoic acid

Traditional Name

3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}purin-2-yl)amino]ethyl}phenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N

InChI Identifier

InChI=1S/C24H31N7O7/c1-2-30(12-32)22(37)19-17(35)18(36)23(38-19)31-11-27-16-20(25)28-24(29-21(16)31)26-10-9-14-5-3-13(4-6-14)7-8-15(33)34/h3-6,11-12,17-19,22-23,35-37H,2,7-10H2,1H3,(H,33,34)(H3,25,26,28,29)

InChI Key

XGEUXUWQOHFDSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
3-phenylpropanoic-acid
Glycosyl compound
N-glycosyl compound
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Azole
Oxolane
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
1,2-diol
Carboxamide group
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Alcohol
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)

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	0.6	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	5.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.18 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.9 m³·mol⁻¹	ChemAxon
Polarizability	55.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	207.482	30932474
DeepCCS	[M-H]-	205.086	30932474
DeepCCS	[M-2H]-	237.969	30932474
DeepCCS	[M+Na]+	213.394	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid	CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N	5335.1	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid	CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N	3496.9	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid	CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N	4873.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4467.9	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4060.8	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #1	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5751.9	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #10	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	4496.1	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #10	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	4322.4	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #10	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	5696.2	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #11	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	4510.7	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #11	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	4297.4	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #11	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	5681.8	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #12	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4459.0	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #12	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4232.2	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #12	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5749.8	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #13	CCN(C=O)C(O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4461.2	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #13	CCN(C=O)C(O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4206.6	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #13	CCN(C=O)C(O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5887.2	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #14	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	4451.1	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #14	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	4357.6	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #14	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	5842.1	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #15	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4532.2	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #15	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4335.8	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #15	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5730.0	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #16	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	4461.1	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #16	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	4341.9	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #16	CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	5822.9	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4341.4	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4038.5	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #2	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6052.5	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O	4431.0	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O	4222.1	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #3	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O	5718.7	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #4	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	4431.4	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #4	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	4194.5	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #4	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O	5858.7	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #5	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O)C1O[Si](C)(C)C	4441.4	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #5	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O)C1O[Si](C)(C)C	4188.1	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #5	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O)C1O[Si](C)(C)C	5704.3	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #6	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	4442.4	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #6	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	4164.2	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #6	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C	5844.4	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #7	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O	4454.4	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #7	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O	4311.2	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #7	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O	5741.2	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #8	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4515.1	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #8	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4182.2	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #8	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5595.1	Standard polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #9	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4521.4	Semi standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #9	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4151.6	Standard non polar	33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #9	CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5735.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid (HMDB0257575)

MOL for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D MOL for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D SDF for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D-SDF for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

PDB for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D PDB for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

SMILES for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

INCHI for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

Structure for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

3D Structure for HMDB0257575 (3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra