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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:04:01 UTC

Update Date

2021-09-26 23:18:14 UTC

HMDB ID

HMDB0260225

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate

Description

[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate 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 [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate 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


  Mrv1652309122102042D          

 35 39  0  0  0  0            999 V2000
   -5.5326    1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    2.4683    0.0000 C   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
   -3.1854    3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    3.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106    3.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0260225
     RDKit          3D
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benz...
 56 60  0  0  0  0  0  0  0  0999 V2000
   -8.8889    0.0313    0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    0.3970   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993    1.5120   -0.9634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    1.8667   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573    1.1129   -1.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -0.0375   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5527   -0.3814   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -1.5421    0.5521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871   -1.8700    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.9558   -0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470   -0.8877   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -2.1112   -0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.0435   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -2.4609   -1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -1.6507   -2.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -0.6025   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2798    0.3214    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -0.3088    2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  2  1  0
 34 11  1  0
 10  6  1  0
 25 20  1  0
 33 28  1  0
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M  END


  Mrv1652309122102042D          

 35 39  0  0  0  0            999 V2000
   -5.5326    1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2716    2.4683    0.0000 C   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
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M  END
> <DATABASE_ID>
HMDB0260225

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(CO)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N5O6/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(32)20(16(10-30)34-23)35-24(33)15-9-5-4-8-14(15)18(31)13-6-2-1-3-7-13/h1-9,11-12,16,19-20,23,30,32H,10H2,(H2,25,26,27)

> <INCHI_KEY>
UKRZSIDKTBMBEG-UHFFFAOYSA-N

> <FORMULA>
C24H21N5O6

> <MOLECULAR_WEIGHT>
475.461

> <EXACT_MASS>
475.149183416

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25966645852938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.8636890143333336

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.593679714386994

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.560193207194914

> <JCHEM_PKA_STRONGEST_BASIC>
3.9212724658090563

> <JCHEM_POLAR_SURFACE_AREA>
162.68

> <JCHEM_REFRACTIVITY>
123.59309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260225
     RDKit          3D
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benz...
 56 60  0  0  0  0  0  0  0  0999 V2000
   -8.8889    0.0313    0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    0.3970   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993    1.5120   -0.9634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    1.8667   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573    1.1129   -1.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -0.0375   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5527   -0.3814   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   -1.5421    0.5521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871   -1.8700    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.9558   -0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470   -0.8877   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -2.1112   -0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.0435   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -2.4609   -1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -1.6507   -2.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -0.6025   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.4750    0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    0.2078    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.7119   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.3214    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -0.3088    2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -0.2548    3.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.4222    3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    1.0424    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    0.9833    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    1.7125    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    2.5823   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.3769   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.1863    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   -0.1734   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    0.7047   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512    1.9138   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    2.2211   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619   -0.0694   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.2968   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6722   -0.3697   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312    0.1429    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    2.7720   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -2.7510    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -0.4095   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -2.7299    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -2.4562   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -3.4987   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.9394   -3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -0.0761   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.8249    2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.7400    4.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    0.4483    4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    1.5681    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.4817    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.1448   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5894    0.4323   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    2.6189   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    3.1868   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -0.2571    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.7971    0.3132 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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 16 34  1  0
 34 35  1  0
  7  2  1  0
 34 11  1  0
 10  6  1  0
 25 20  1  0
 33 28  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 34 55  1  0
 35 56  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.328   2.728   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.167   4.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.760   4.886   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.514   3.981   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.675   2.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.082   1.823   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.107   4.608   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.946   6.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.192   7.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.031   8.576   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.624   9.202   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.378   8.297   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.293   5.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.886   6.487   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.238   5.684   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   24   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   19   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0260225
HETATM    1  N1  UNL     1      -8.889   0.031   0.393  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.678   0.397  -0.228  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.599   1.512  -0.963  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.454   1.867  -1.562  1.00  0.00           C  
HETATM    5  N3  UNL     1      -5.357   1.113  -1.440  1.00  0.00           N  
HETATM    6  C3  UNL     1      -5.349  -0.038  -0.710  1.00  0.00           C  
HETATM    7  C4  UNL     1      -6.553  -0.381  -0.098  1.00  0.00           C  
HETATM    8  N4  UNL     1      -6.281  -1.542   0.552  1.00  0.00           N  
HETATM    9  C5  UNL     1      -4.987  -1.870   0.339  1.00  0.00           C  
HETATM   10  N5  UNL     1      -4.411  -0.956  -0.431  1.00  0.00           N  
HETATM   11  C6  UNL     1      -3.047  -0.888  -0.919  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.461  -2.111  -0.980  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.138  -2.044  -0.687  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.340  -2.461  -1.915  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.587  -1.651  -2.997  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.798  -0.602  -0.381  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.129  -0.475   0.652  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.336   0.208   0.525  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.550   0.712  -0.591  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.280   0.321   1.617  1.00  0.00           C  
HETATM   21  C12 UNL     1       1.986  -0.309   2.832  1.00  0.00           C  
HETATM   22  C13 UNL     1       2.890  -0.255   3.898  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.078   0.422   3.754  1.00  0.00           C  
HETATM   24  C15 UNL     1       4.372   1.042   2.569  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.454   0.983   1.499  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.831   1.713   0.300  1.00  0.00           C  
HETATM   27  O5  UNL     1       3.172   2.582  -0.286  1.00  0.00           O  
HETATM   28  C18 UNL     1       5.150   1.377  -0.286  1.00  0.00           C  
HETATM   29  C19 UNL     1       5.764   0.186   0.006  1.00  0.00           C  
HETATM   30  C20 UNL     1       6.994  -0.173  -0.523  1.00  0.00           C  
HETATM   31  C21 UNL     1       7.621   0.705  -1.375  1.00  0.00           C  
HETATM   32  C22 UNL     1       7.051   1.914  -1.703  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.815   2.221  -1.142  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.162  -0.069  -0.022  1.00  0.00           C  
HETATM   35  O6  UNL     1      -2.264   1.297  -0.309  1.00  0.00           O  
HETATM   36  H1  UNL     1      -9.672  -0.370  -0.198  1.00  0.00           H  
HETATM   37  H2  UNL     1      -9.031   0.143   1.408  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.443   2.772  -2.142  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.465  -2.751   0.731  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.007  -0.410  -1.921  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.952  -2.730   0.163  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.744  -2.456  -1.736  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.621  -3.499  -2.231  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.090  -0.939  -3.161  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.478  -0.076  -1.318  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.048  -0.825   2.899  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.663  -0.740   4.835  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.772   0.448   4.609  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.311   1.568   2.480  1.00  0.00           H  
HETATM   50  H15 UNL     1       5.237  -0.482   0.679  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.431  -1.145  -0.248  1.00  0.00           H  
HETATM   52  H17 UNL     1       8.589   0.432  -1.801  1.00  0.00           H  
HETATM   53  H18 UNL     1       7.547   2.619  -2.380  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.369   3.187  -1.409  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.426  -0.257   1.039  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.824   1.797   0.313  1.00  0.00           H  
CONECT    1    2   36   37
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   38
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   39
CONECT   10   11
CONECT   11   12   34   40
CONECT   12   13
CONECT   13   14   16   41
CONECT   14   15   42   43
CONECT   15   44
CONECT   16   17   34   45
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   25
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   33
CONECT   29   30   50
CONECT   30   31   31   51
CONECT   31   32   52
CONECT   32   33   33   53
CONECT   33   54
CONECT   34   35   55
CONECT   35   56
END

HMDB0260225
     RDKit          3D
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benz...
 56 60  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoic acid	Generator
5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoic acid	HMDB

Chemical Formula

C₂₄H₂₁N₅O₆

Average Molecular Weight

475.461

Monoisotopic Molecular Weight

475.149183416

IUPAC Name

5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoate

Traditional Name

5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoate

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(CO)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O

InChI Identifier

InChI=1S/C24H21N5O6/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(32)20(16(10-30)34-23)35-24(33)15-9-5-4-8-14(15)18(31)13-6-2-1-3-7-13/h1-9,11-12,16,19-20,23,30,32H,10H2,(H2,25,26,27)

InChI Key

UKRZSIDKTBMBEG-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
Benzophenone
Aryl-phenylketone
Diphenylmethane
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Benzoate ester
6-aminopurine
Purine
Imidazopyrimidine
Benzoic acid or derivatives
Aryl ketone
Benzoyl
Aminopyrimidine
Imidolactam
Benzenoid
Pyrimidine
N-substituted imidazole
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	1.63	ALOGPS
logP	1.86	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.59 m³·mol⁻¹	ChemAxon
Polarizability	47.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	211.79	32859911
AllCCS	[M+H-H2O]+	209.706	32859911
AllCCS	[M+Na]+	214.24	32859911
AllCCS	[M+NH4]+	213.697	32859911
AllCCS	[M-H]-	205.302	32859911
AllCCS	[M+Na-2H]-	205.776	32859911
AllCCS	[M+HCOO]-	206.45	32859911
DeepCCS	[M+H]+	197.619	30932474
DeepCCS	[M-H]-	195.261	30932474
DeepCCS	[M-2H]-	228.457	30932474
DeepCCS	[M+Na]+	204.375	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.12 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4982 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2814.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	125.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	431.3 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	488.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	250.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	872.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.1 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	1330.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	245.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	232.6 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	23.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate	NC1=NC=NC2=C1N=CN2C1OC(CO)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O	4762.0	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate	NC1=NC=NC2=C1N=CN2C1OC(CO)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O	3817.3	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate	NC1=NC=NC2=C1N=CN2C1OC(CO)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O	4406.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C	3992.2	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C	3773.2	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C	5370.4	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	3958.5	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	3831.3	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	5379.7	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #3	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3927.9	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #3	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3781.1	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #3	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5302.2	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	3954.0	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	3699.5	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	4972.0	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	4425.5	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	4345.5	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	5502.2	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	4379.5	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	4422.5	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1	5414.4	Standard polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4352.0	Semi standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4400.0	Standard non polar	33892256
[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5348.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5892300000-ddf5fdec2c2cc9943901	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_2_4) - 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

76444453

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 [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate (HMDB0260225)

MOL for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

3D MOL for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

3D SDF for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

3D-SDF for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

PDB for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

3D PDB for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

SMILES for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

INCHI for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

Structure for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

3D Structure for HMDB0260225 ([(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra