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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:22:40 UTC

Update Date

2021-09-26 23:14:53 UTC

HMDB ID

HMDB0258158

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid

Description

(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112121222D          

 26 28  0  0  0  0            999 V2000
   -7.4752    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    3.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151    3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289    3.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688    2.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    1.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    2.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    1.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889    3.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    3.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END

HMDB0258158
     RDKit          3D
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyla...
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.0862   -2.0181    0.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -1.2074    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.5652    2.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.2222    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.3531    1.5766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -0.2588    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -1.0654    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.5471   -1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -1.0858   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -0.2860   -0.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    0.4229   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    0.5285    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.1174    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.1059    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.7005    1.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    1.1301    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -0.2210    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.7975   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -2.4577    0.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    2.0791    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    3.0918    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    1.9693   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.2698   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.0324   -2.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -0.4014   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.7410   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -1.7913    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -2.9158    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.7568    3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.3552   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    1.4431   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    2.1910   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    1.7082    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.0819    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.6232    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.9624   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -0.0144    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.9329    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -0.9290   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -0.1635   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -3.3884   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    2.6568   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.5320   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.4070   -2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.1874   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.9911   -0.7171 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  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7  2  1  0
 25 11  1  0
 10  6  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

  Mrv1652309112121222D          

 26 28  0  0  0  0            999 V2000
   -7.4752    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078    3.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477    2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151    3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289    3.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688    2.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614    1.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    2.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    1.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889    3.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    3.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258158

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N6O5S/c15-11-8-12(18-4-17-11)20(5-19-8)13-10(22)9(21)7(25-13)3-16-6(1-2-26)14(23)24/h4-7,9-10,13,16,21-22,26H,1-3H2,(H,23,24)(H2,15,17,18)

> <INCHI_KEY>
OGWCNDUDLPSSLH-UHFFFAOYSA-N

> <FORMULA>
C14H20N6O5S

> <MOLECULAR_WEIGHT>
384.41

> <EXACT_MASS>
384.121588942

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03197764022273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-3.9277416042783746

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.244259462752714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.540398125474797

> <JCHEM_PKA_STRONGEST_BASIC>
9.230740524772973

> <JCHEM_POLAR_SURFACE_AREA>
168.64

> <JCHEM_REFRACTIVITY>
92.64389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulfanylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258158
     RDKit          3D
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyla...
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.0862   -2.0181    0.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -1.2074    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.5652    2.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.2222    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.3531    1.5766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -0.2588    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -1.0654    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.5471   -1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -1.0858   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -0.2860   -0.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    0.4229   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    0.5285    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.1174    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.1059    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.7005    1.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    1.1301    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -0.2210    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.7975   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -2.4577    0.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    2.0791    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    3.0918    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    1.9693   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.2698   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.0324   -2.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -0.4014   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.7410   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -1.7913    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -2.9158    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.7568    3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.3552   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    1.4431   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    2.1910   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    1.7082    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.0819    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.6232    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.9624   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -0.0144    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.9329    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -0.9290   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -0.1635   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -3.3884   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    2.6568   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.5320   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.4070   -2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.1874   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.9911   -0.7171 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  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7  2  1  0
 25 11  1  0
 10  6  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  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     -13.954   7.845   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -12.708   6.940   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -12.869   5.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.276   4.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.522   5.687   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -15.361   7.219   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0     -16.928   5.061   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0     -14.115   3.251   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -12.608   2.931   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -11.838   4.264   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -10.307   4.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.537   5.759   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.030   5.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.869   3.907   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.276   3.281   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.536   3.137   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.202   3.907   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.868   3.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.535   3.907   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.201   3.137   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       0.133   3.907   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      -3.868   1.597   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.535   0.827   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.202   0.827   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.886   6.469   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.163   7.166   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   13                                                            
CONECT   26   12                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0258158
HETATM    1  N1  UNL     1       7.086  -2.018   0.705  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.962  -1.207   0.998  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.901  -0.565   2.172  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.820   0.222   2.464  1.00  0.00           C  
HETATM    5  N3  UNL     1       3.821   0.353   1.577  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.824  -0.259   0.393  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.926  -1.065   0.091  1.00  0.00           C  
HETATM    8  N4  UNL     1       4.670  -1.547  -1.135  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.496  -1.086  -1.585  1.00  0.00           C  
HETATM   10  N5  UNL     1       2.959  -0.286  -0.652  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.721   0.423  -0.736  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.027   0.529   0.467  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.198   1.117   0.053  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.152   1.106   1.216  1.00  0.00           C  
HETATM   15  N6  UNL     1      -2.402   1.700   1.044  1.00  0.00           N  
HETATM   16  C9  UNL     1      -3.409   1.130   0.226  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.859  -0.221   0.772  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.914  -0.797  -0.131  1.00  0.00           C  
HETATM   19  S1  UNL     1      -5.415  -2.458   0.469  1.00  0.00           S  
HETATM   20  C12 UNL     1      -4.547   2.079   0.169  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.511   3.092   0.949  1.00  0.00           O  
HETATM   22  O3  UNL     1      -5.636   1.969  -0.647  1.00  0.00           O  
HETATM   23  C13 UNL     1      -0.567   0.270  -1.113  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.955   1.032  -2.230  1.00  0.00           O  
HETATM   25  C14 UNL     1       0.741  -0.401  -1.582  1.00  0.00           C  
HETATM   26  O5  UNL     1       0.747  -1.741  -1.237  1.00  0.00           O  
HETATM   27  H1  UNL     1       8.074  -1.791   0.961  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.947  -2.916   0.201  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.728   0.757   3.398  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.099  -1.355  -2.565  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.820   1.443  -1.149  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.053   2.191  -0.217  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.607   1.708   2.021  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.189   0.082   1.692  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.586   2.623   1.447  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.084   0.962  -0.793  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.359  -0.014   1.767  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.027  -0.933   0.845  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.547  -0.929  -1.160  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.850  -0.163  -0.156  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.285  -3.388  -0.577  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.373   2.657  -0.639  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.272  -0.532  -0.855  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.520   0.407  -2.788  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.983  -0.187  -2.616  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.035  -1.991  -0.717  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   29
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   30
CONECT   10   11
CONECT   11   12   25   31
CONECT   12   13
CONECT   13   14   23   32
CONECT   14   15   33   34
CONECT   15   16   35
CONECT   16   17   20   36
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   41
CONECT   20   21   21   22
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   45
CONECT   26   46
END

HMDB0258158
     RDKit          3D
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyla...
 46 48  0  0  0  0  0  0  0  0999 V2000
    7.0862   -2.0181    0.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -1.2074    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -0.5652    2.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.2222    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.3531    1.5766 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -0.2588    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -1.0654    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.5471   -1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -1.0858   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -0.2860   -0.6518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    0.4229   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    0.5285    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.1174    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.1059    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    1.7005    1.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    1.1301    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -0.2210    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -0.7975   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -2.4577    0.4690 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    2.0791    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    3.0918    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    1.9693   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.2698   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.0324   -2.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -0.4014   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.7410   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -1.7913    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -2.9158    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.7568    3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.3552   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    1.4431   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    2.1910   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    1.7082    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.0819    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.6232    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.9624   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -0.0144    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.9329    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -0.9290   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -0.1635   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -3.3884   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    2.6568   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.5320   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.4070   -2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.1874   -2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.9911   -0.7171 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  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7  2  1  0
 25 11  1  0
 10  6  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoate	Generator
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulphanylbutanoate	Generator
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulphanylbutanoic acid	Generator
2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulfanylbutanoate	HMDB
2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulphanylbutanoate	HMDB
2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulphanylbutanoic acid	HMDB

Chemical Formula

C₁₄H₂₀N₆O₅S

Average Molecular Weight

384.41

Monoisotopic Molecular Weight

384.121588942

IUPAC Name

2-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulfanylbutanoic acid

Traditional Name

2-({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino)-4-sulfanylbutanoic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C14H20N6O5S/c15-11-8-12(18-4-17-11)20(5-19-8)13-10(22)9(21)7(25-13)3-16-6(1-2-26)14(23)24/h4-7,9-10,13,16,21-22,26H,1-3H2,(H,23,24)(H2,15,17,18)

InChI Key

OGWCNDUDLPSSLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
6-aminopurine
Alpha-amino acid or derivatives
Alpha-amino acid
Purine
Imidazopyrimidine
Aminopyrimidine
Hydroxy fatty acid
Thia fatty acid
N-substituted imidazole
Pyrimidine
Monosaccharide
Imidolactam
Fatty acyl
Azole
Heteroaromatic compound
Oxolane
Imidazole
Secondary alcohol
Amino acid
1,2-diol
Amino acid or derivatives
Monocarboxylic acid or derivatives
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Alkylthiol
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Amine
Primary amine
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-1.2	ALOGPS
logP	-3.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	168.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.64 m³·mol⁻¹	ChemAxon
Polarizability	38.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.958	30932474
DeepCCS	[M-H]-	177.5	30932474
DeepCCS	[M-2H]-	211.893	30932474
DeepCCS	[M+Na]+	187.119	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid	NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(O)=O)C(O)C1O	4085.8	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid	NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(O)=O)C(O)C1O	2518.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid	NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(O)=O)C(O)C1O	3612.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3380.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3365.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5271.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3407.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3462.4	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4529.0	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3492.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3438.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4673.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3493.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3562.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	5049.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O	3573.4	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O	3576.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O	5420.3	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3490.2	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3528.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	4672.3	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3521.0	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3444.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5199.6	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #16	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3518.4	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #16	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	3452.2	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #16	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	5363.7	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #17	C[Si](C)(C)OC1C(CNC(CCS)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3423.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #17	C[Si](C)(C)OC1C(CNC(CCS)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3431.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #17	C[Si](C)(C)OC1C(CNC(CCS)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4514.3	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3521.7	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3412.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4645.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #19	C[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3528.0	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #19	C[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3553.5	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #19	C[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	5045.9	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3424.5	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3393.3	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4555.2	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3597.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3540.4	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5387.2	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #21	C[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3520.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #21	C[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3501.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #21	C[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4623.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #22	C[Si](C)(C)OC1C(O)C(CNC(CCS[Si](C)(C)C)C(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3534.7	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #22	C[Si](C)(C)OC1C(O)C(CNC(CCS[Si](C)(C)C)C(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3559.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #22	C[Si](C)(C)OC1C(O)C(CNC(CCS[Si](C)(C)C)C(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5078.7	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #23	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3591.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #23	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3543.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #23	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5410.6	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3516.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3508.2	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #24	C[Si](C)(C)OC1C(O)C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4636.9	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #25	C[Si](C)(C)SCCC(C(=O)O)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3636.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #25	C[Si](C)(C)SCCC(C(=O)O)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3685.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #25	C[Si](C)(C)SCCC(C(=O)O)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	5216.4	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3425.0	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3367.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4752.7	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3482.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3457.3	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5269.4	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3503.2	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3466.4	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	5435.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3410.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3471.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4548.2	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3489.4	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3445.4	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4687.0	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3476.2	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3445.9	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5236.3	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3509.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3458.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5418.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3446.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3440.3	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4764.7	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3479.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3521.3	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4388.2	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3582.0	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	3640.0	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C	4791.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #12	C[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3491.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #12	C[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3501.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #12	C[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4576.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3568.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3523.2	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #13	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4923.9	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #14	C[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3509.0	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #14	C[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3499.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #14	C[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4367.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #15	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3601.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #15	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3596.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #15	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	4773.2	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3596.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3604.9	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #16	C[Si](C)(C)OC1C(O)C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4798.2	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3497.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3439.5	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5090.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	3397.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	3455.0	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	4289.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3478.7	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3464.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4430.4	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3460.7	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3515.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	4632.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3544.7	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3539.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5002.0	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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	3477.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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	3529.2	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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	4401.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3461.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3504.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	4600.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3552.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3532.2	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4978.0	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(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	3452.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(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	3459.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)NCC1OC(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	4202.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3552.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3513.5	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4585.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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)[Si](C)(C)C	3487.2	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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)[Si](C)(C)C	3516.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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)[Si](C)(C)C	4191.8	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(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	3566.2	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(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	3566.9	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(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	4444.9	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3573.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3557.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4419.9	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #6	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3595.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #6	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3540.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,6TMS,isomer #6	C[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4383.7	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(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)[Si](C)(C)C	3575.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(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)[Si](C)(C)C	3508.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C)N(CC1OC(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)[Si](C)(C)C	4070.3	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4183.3	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4126.5	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)NCC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5208.7	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	4081.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	4241.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	4701.4	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4173.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4215.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4863.9	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4250.3	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4353.2	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)NCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4942.6	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	4313.7	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	4347.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	5280.6	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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	4172.5	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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	4285.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)N(CC1OC(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	4811.7	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4286.3	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4224.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5134.5	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4368.3	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4172.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	5300.1	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CNC(CCS)C(=O)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	4144.7	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CNC(CCS)C(=O)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	4219.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CNC(CCS)C(=O)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	4691.9	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4242.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4183.0	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4848.6	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4318.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4334.0	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4958.4	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4100.3	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4176.3	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4777.2	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4380.0	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4291.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5271.0	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4253.5	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4258.5	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4779.3	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(O)C(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4322.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(O)C(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4339.0	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(O)C(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4984.8	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4371.8	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4301.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5289.9	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)C(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4248.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)C(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4264.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(O)C(CN(C(CCS)C(=O)O)[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4791.3	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)SCCC(C(=O)O)N(CC1OC(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	4419.1	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)SCCC(C(=O)O)N(CC1OC(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	4407.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)SCCC(C(=O)O)N(CC1OC(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	5097.8	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4155.7	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4145.6	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4936.7	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4233.5	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4266.8	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5158.6	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4295.6	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	4220.0	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C	5347.2	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	4083.9	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	4247.1	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCS)NCC1OC(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	4717.3	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4166.5	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4225.5	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CN(C(CCS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4875.0	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4232.0	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4253.9	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CNC(CCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5131.4	Standard polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4306.3	Semi standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4208.7	Standard non polar	33892256
(2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCS[Si](C)(C)C(C)(C)C)N(CC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5332.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kxs-3922000000-fb8097fe4ca6b134790f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid GC-MS (TMS_3_1) - 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

15990971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17834712

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 (2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid (HMDB0258158)

MOL for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D MOL for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D SDF for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D-SDF for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

PDB for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D PDB for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

SMILES for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

INCHI for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

Structure for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

3D Structure for HMDB0258158 ((2S)-2-[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra