Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:48:47 UTC

Update Date

2021-09-26 23:14:18 UTC

HMDB ID

HMDB0257755

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione

Description

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


  Mrv1652309112120492D          

 25 28  0  0  0  0            999 V2000
   -3.2716    2.4683    0.0000 C   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
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    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
   -2.6042    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.1629    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 C   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 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
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END

HMDB0257755
     RDKit          3D
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.7143    1.2198    1.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.6149    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    0.2762   -0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.3001   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.5737   -1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.2579   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    0.3360    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    0.5312    1.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    0.0791    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -0.3965    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.9835   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.6223    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.3648   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    0.5577   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.6660   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -1.3609    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.6286    0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -0.5592    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    0.5355    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.8598    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    1.3956    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -0.1474   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -1.2940   -2.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.5586   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -1.5715   -2.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.9667    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    0.9192    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -0.5793   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    0.0862    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -2.0989   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    1.2942   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.4156   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -1.1983    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -0.1782    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.4677    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    0.2230    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.6483   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -1.1709   -3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.3588   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -1.5557   -3.4856 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7  2  1  0
 24 11  1  0
 10  6  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END


  Mrv1652309112120492D          

 25 28  0  0  0  0            999 V2000
   -3.2716    2.4683    0.0000 C   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
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    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
   -2.6042    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.1629    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 C   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 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
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257755

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(C(O)C1O)C1OC(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O6/c15-12-7-13(17-3-16-12)19(4-18-7)14-9(23)8(22)11(25-14)10-5(20)1-2-6(21)24-10/h3-4,8-11,14,22-23H,1-2H2,(H2,15,16,17)

> <INCHI_KEY>
DMRWFHYXVKKNFR-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O6

> <MOLECULAR_WEIGHT>
349.303

> <EXACT_MASS>
349.102233223

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.6826116143364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.582064881333334

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.118588880864866

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10692361452701

> <JCHEM_PKA_STRONGEST_BASIC>
3.921272050347986

> <JCHEM_POLAR_SURFACE_AREA>
162.68

> <JCHEM_REFRACTIVITY>
79.9777

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257755
     RDKit          3D
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.7143    1.2198    1.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.6149    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    0.2762   -0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.3001   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.5737   -1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.2579   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    0.3360    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    0.5312    1.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    0.0791    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -0.3965    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.9835   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.6223    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.3648   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    0.5577   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.6660   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -1.3609    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.6286    0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -0.5592    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    0.5355    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.8598    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    1.3956    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -0.1474   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -1.2940   -2.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.5586   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -1.5715   -2.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.9667    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    0.9192    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -0.5793   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    0.0862    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -2.0989   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    1.2942   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.4156   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -1.1983    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -0.1782    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.4677    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    0.2230    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.6483   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -1.1709   -3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.3588   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -1.5557   -3.4856 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7  2  1  0
 24 11  1  0
 10  6  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  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      -6.107   4.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.946   6.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.378   8.297   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.293   5.860   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      -4.861   3.702   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.022   2.171   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   13                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   11                                                            
CONECT   25   10                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0257755
HETATM    1  N1  UNL     1       5.714   1.220   1.769  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.913   0.615   0.783  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.459   0.276  -0.416  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.739  -0.300  -1.384  1.00  0.00           C  
HETATM    5  N3  UNL     1       3.435  -0.574  -1.217  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.852  -0.258  -0.050  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.579   0.336   0.957  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.733   0.531   1.994  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.507   0.079   1.666  1.00  0.00           C  
HETATM   10  N5  UNL     1       1.600  -0.397   0.420  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.530  -0.983  -0.346  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.671  -0.622   0.200  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.217   0.365  -0.583  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.689   0.558  -0.337  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.339  -0.666  -0.630  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.018  -1.361   0.363  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.924  -2.629   0.487  1.00  0.00           O  
HETATM   18  C10 UNL     1      -4.869  -0.559   1.284  1.00  0.00           C  
HETATM   19  C11 UNL     1      -4.059   0.536   1.895  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.838   0.860   1.134  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.918   1.396   1.734  1.00  0.00           O  
HETATM   22  C13 UNL     1      -0.930  -0.147  -1.979  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.636  -1.294  -2.268  1.00  0.00           O  
HETATM   24  C14 UNL     1       0.536  -0.559  -1.793  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.903  -1.571  -2.651  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.395   1.967   1.539  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.632   0.919   2.759  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.164  -0.579  -2.356  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.612   0.086   2.266  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.681  -2.099  -0.348  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.637   1.294  -0.447  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.096   1.416  -0.880  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.304  -1.198   2.076  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.728  -0.178   0.668  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.675   1.468   1.973  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.754   0.223   2.933  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.029   0.648  -2.738  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.203  -1.171  -3.092  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.173   0.359  -1.899  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.376  -1.556  -3.486  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   28
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   29
CONECT   10   11
CONECT   11   12   24   30
CONECT   12   13
CONECT   13   14   22   31
CONECT   14   15   20   32
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   33   34
CONECT   19   20   35   36
CONECT   20   21   21
CONECT   22   23   24   37
CONECT   23   38
CONECT   24   25   39
CONECT   25   40
END

HMDB0257755
     RDKit          3D
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.7143    1.2198    1.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.6149    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    0.2762   -0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -0.3001   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.5737   -1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.2579   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    0.3360    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    0.5312    1.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    0.0791    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -0.3965    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.9835   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711   -0.6223    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.3648   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    0.5577   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.6660   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -1.3609    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.6286    0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -0.5592    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    0.5355    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.8598    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    1.3956    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -0.1474   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -1.2940   -2.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.5586   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -1.5715   -2.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.9667    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    0.9192    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -0.5793   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    0.0862    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -2.0989   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    1.2942   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.4156   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -1.1983    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -0.1782    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    1.4677    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    0.2230    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    0.6483   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -1.1709   -3.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.3588   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -1.5557   -3.4856 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
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  7  2  1  0
 24 11  1  0
 10  6  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₅N₅O₆

Average Molecular Weight

349.303

Monoisotopic Molecular Weight

349.102233223

IUPAC Name

6-[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione

Traditional Name

6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(C(O)C1O)C1OC(=O)CCC1=O

InChI Identifier

InChI=1S/C14H15N5O6/c15-12-7-13(17-3-16-12)19(4-18-7)14-9(23)8(22)11(25-14)10-5(20)1-2-6(21)24-10/h3-4,8-11,14,22-23H,1-2H2,(H2,15,16,17)

InChI Key

DMRWFHYXVKKNFR-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
Glycosyl compound
N-glycosyl compound
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Delta valerolactone
Delta_valerolactone
Alpha-acyloxy ketone
Oxane
N-substituted imidazole
Pyrimidine
Imidolactam
Heteroaromatic compound
Oxolane
Imidazole
Azole
1,2-diol
Amino acid or derivatives
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Lactone
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.83	ALOGPS
logP	-1.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.11	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	2	ChemAxon
Refractivity	79.98 m³·mol⁻¹	ChemAxon
Polarizability	32.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.11	30932474
DeepCCS	[M-H]-	168.752	30932474
DeepCCS	[M-2H]-	202.101	30932474
DeepCCS	[M+Na]+	177.327	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.	2.66 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7465 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1535.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	214.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	82.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.3 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	299.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	419.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	630.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	194.0 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	917.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	306.0 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	147.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione	NC1=NC=NC2=C1N=CN2C1OC(C(O)C1O)C1OC(=O)CCC1=O	4000.7	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione	NC1=NC=NC2=C1N=CN2C1OC(C(O)C1O)C1OC(=O)CCC1=O	3078.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione	NC1=NC=NC2=C1N=CN2C1OC(C(O)C1O)C1OC(=O)CCC1=O	3401.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #1	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(=O)CC1	3286.0	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #1	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(=O)CC1	2999.6	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #1	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(=O)CC1	4893.6	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #10	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)OC(=O)CC1	3309.1	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #10	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)OC(=O)CC1	3146.8	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #10	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O)OC(=O)CC1	4805.3	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #11	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3288.4	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #11	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3193.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #11	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	4843.8	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #2	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3230.9	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #2	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3066.0	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #2	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4844.7	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CCC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3304.7	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CCC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3137.2	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CCC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4663.6	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C)C1O	3306.3	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C)C1O	3065.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C)C1O	4997.1	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3265.8	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3119.7	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4986.4	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1C1OC(=O)CCC1=O	3299.7	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1C1OC(=O)CCC1=O	3258.4	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)OC1C1OC(=O)CCC1=O	4548.3	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O)C1O[Si](C)(C)C	3305.6	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O)C1O[Si](C)(C)C	3055.7	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O)C1O[Si](C)(C)C	4999.3	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3261.4	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3119.6	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5006.9	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(C2OC(=O)CCC2=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3299.0	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(C2OC(=O)CCC2=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3257.0	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(C2OC(=O)CCC2=O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4581.5	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3263.8	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3050.1	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4495.4	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3227.7	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3102.2	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4537.2	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #3	C[Si](C)(C)OC1C(C2OC(=O)CCC2=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3265.8	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #3	C[Si](C)(C)OC1C(C2OC(=O)CCC2=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3269.8	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #3	C[Si](C)(C)OC1C(C2OC(=O)CCC2=O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4071.9	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #4	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)OC(=O)CC1	3274.4	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #4	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)OC(=O)CC1	3131.8	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #4	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C)OC(=O)CC1	4347.1	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #5	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3261.2	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #5	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3204.4	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #5	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4411.4	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #6	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)OC(=O)CC1	3285.2	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #6	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)OC(=O)CC1	3123.1	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #6	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O)OC(=O)CC1	4351.2	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #7	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3263.1	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #7	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3204.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TMS,isomer #7	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4437.4	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,5TMS,isomer #1	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(=O)CC1	3275.4	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,5TMS,isomer #1	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(=O)CC1	3109.4	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,5TMS,isomer #1	C[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(=O)CC1	3942.2	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,5TMS,isomer #2	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3256.3	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,5TMS,isomer #2	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3186.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,5TMS,isomer #2	C[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4024.5	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(=O)CC1	3879.6	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(=O)CC1	3562.1	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(=O)CC1	4852.7	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)OC(=O)CC1	3901.7	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)OC(=O)CC1	3682.1	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O)OC(=O)CC1	4668.3	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3872.1	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3676.6	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4719.2	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3800.0	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3563.7	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4823.4	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CCC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3849.2	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CCC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3773.6	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CCC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4672.6	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O	3875.1	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O	3630.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O	4894.4	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3834.0	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3616.6	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4913.8	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1C1OC(=O)CCC1=O	3857.8	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1C1OC(=O)CCC1=O	3852.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)OC1C1OC(=O)CCC1=O	4512.9	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O)C1O[Si](C)(C)C(C)(C)C	3881.1	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O)C1O[Si](C)(C)C(C)(C)C	3628.8	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O)C1O[Si](C)(C)C(C)(C)C	4896.2	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3826.1	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3621.5	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4934.5	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(C2OC(=O)CCC2=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3848.3	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(C2OC(=O)CCC2=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3852.3	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(C2OC(=O)CCC2=O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4540.6	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4008.6	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3779.7	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2=C(O[Si](C)(C)C(C)(C)C)CCC(=O)O2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4568.0	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3963.3	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3754.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(C2OC(=O)CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4600.8	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(C2OC(=O)CCC2=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3961.2	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(C2OC(=O)CCC2=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4031.4	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(C2OC(=O)CCC2=O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4229.7	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)OC(=O)CC1	3993.5	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)OC(=O)CC1	3846.6	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O)C2O[Si](C)(C)C(C)(C)C)OC(=O)CC1	4395.0	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3970.0	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3850.1	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4440.4	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)OC(=O)CC1	3997.8	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)OC(=O)CC1	3853.9	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2OC(N3C=NC4=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C43)C(O[Si](C)(C)C(C)(C)C)C2O)OC(=O)CC1	4396.7	Standard polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3966.6	Semi standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3851.0	Standard non polar	33892256
6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CCC(=O)OC1C1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4460.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9723000000-11e38cbc30dd1bfca53f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione GC-MS (TBDMS_2_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

14471929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19895271

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 6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione (HMDB0257755)

MOL for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

3D MOL for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

3D SDF for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

3D-SDF for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

PDB for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

3D PDB for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

SMILES for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

INCHI for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

Structure for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

3D Structure for HMDB0257755 (6-[(2S,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxane-2,5-dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra