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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:34:25 UTC

Update Date

2021-09-26 23:14:00 UTC

HMDB ID

HMDB0257557

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

Description

5'-S-methyl-5'-thioadenosine belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. 5'-S-methyl-5'-thioadenosine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 5'-S-methyl-5'-thioadenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,5s)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 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

HMDB0257557
     RDKit          3D
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.3419    0.0152   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    0.4760    0.0878 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    0.9672   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.1281   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.3770   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -0.0252    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.2107    0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.2895    1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.5175    1.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.5919    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    0.8123   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    1.0060    0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    0.8267   -1.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.6400   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    0.4271   -1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    0.4005   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -1.5186    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.0204   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -1.3174    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0751    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -0.9476   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    0.8145   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -0.2120   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.3928    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.8150   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.4770   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.3963    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    0.1844    2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739    0.2302    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    1.9227    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    0.6640   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -2.0380    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.8015   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -2.2193   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.1973    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 16  7  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

Structure #1
  Mrv0541 02241206112D          

 20 22  0  0  0  0            999 V2000
   -1.1495    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    5.3603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257557

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
WUUGFSXJNOTRMR-UHFFFAOYSA-N

> <FORMULA>
C11H15N5O3S

> <MOLECULAR_WEIGHT>
297.334

> <EXACT_MASS>
297.089560061

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.75242425067167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.6084927256666669

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.012986053756393

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.471831351439768

> <JCHEM_PKA_STRONGEST_BASIC>
4.98844821709019

> <JCHEM_POLAR_SURFACE_AREA>
119.31000000000002

> <JCHEM_REFRACTIVITY>
74.0292

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-aminopurin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257557
     RDKit          3D
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.3419    0.0152   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    0.4760    0.0878 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    0.9672   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.1281   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.3770   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -0.0252    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.2107    0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.2895    1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.5175    1.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.5919    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    0.8123   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    1.0060    0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    0.8267   -1.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.6400   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    0.4271   -1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    0.4005   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -1.5186    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.0204   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -1.3174    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0751    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -0.9476   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    0.8145   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -0.2120   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.3928    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.8150   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.4770   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.3963    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    0.1844    2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739    0.2302    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    1.9227    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    0.6640   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -2.0380    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.8015   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -2.2193   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.1973    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 16  7  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.146  10.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.061   8.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.185   7.569   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650   8.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.555   6.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.924  -0.237   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.126   9.510   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.095   6.799   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.185   6.029   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      -0.900  10.006   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2    5   20                                                       
CONECT    3   13   14                                                       
CONECT    4   15   16                                                       
CONECT    5    2    7   19                                                  
CONECT    6    9   10   15                                                  
CONECT    7    5    8   17                                                  
CONECT    8    7   11   18                                                  
CONECT    9    6   12   13                                                  
CONECT   10    6   14   16                                                  
CONECT   11    8   16   19                                                  
CONECT   12    9                                                            
CONECT   13    3    9                                                       
CONECT   14    3   10                                                       
CONECT   15    4    6                                                       
CONECT   16    4   10   11                                                  
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    5   11                                                       
CONECT   20    1    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0257557
HETATM    1  C1  UNL     1       5.342   0.015  -1.481  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.600   0.476   0.088  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.894   0.967  -0.040  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.957  -0.128  -0.448  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.657   0.377  -0.511  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.082  -0.025   0.681  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.307   0.211   0.789  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.951   0.289   1.991  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.247   0.517   1.807  1.00  0.00           N  
HETATM   10  C6  UNL     1      -3.475   0.592   0.506  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.640   0.812  -0.205  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.871   1.006   0.462  1.00  0.00           N  
HETATM   13  N4  UNL     1      -4.512   0.827  -1.554  1.00  0.00           N  
HETATM   14  C8  UNL     1      -3.333   0.640  -2.168  1.00  0.00           C  
HETATM   15  N5  UNL     1      -2.212   0.427  -1.448  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.266   0.400  -0.124  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.442  -1.519   0.635  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.100  -2.020  -0.516  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.954  -1.317   0.445  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.464  -1.075   1.710  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.893  -0.948  -1.859  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.302   0.814  -2.248  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.419  -0.212  -1.295  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.586   1.393   0.954  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.823   1.815  -0.748  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.262  -0.477  -1.471  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.695   0.396   1.498  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.495   0.184   2.972  1.00  0.00           H  
HETATM   29  H9  UNL     1      -6.274   0.230   1.010  1.00  0.00           H  
HETATM   30  H10 UNL     1      -6.342   1.923   0.389  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.292   0.664  -3.261  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.204  -2.038   1.552  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.517  -1.801  -1.267  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.415  -2.219  -0.031  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.808  -1.197   2.439  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4   24   25
CONECT    4    5   19   26
CONECT    5    6
CONECT    6    7   17   27
CONECT    7    8   16
CONECT    8    9    9   28
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   13
CONECT   12   29   30
CONECT   13   14   14
CONECT   14   15   31
CONECT   15   16   16
CONECT   17   18   19   32
CONECT   18   33
CONECT   19   20   34
CONECT   20   35
END

HMDB0257557
     RDKit          3D
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.3419    0.0152   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    0.4760    0.0878 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    0.9672   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.1281   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.3770   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -0.0252    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.2107    0.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.2895    1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.5175    1.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.5919    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    0.8123   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    1.0060    0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    0.8267   -1.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.6400   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    0.4271   -1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    0.4005   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -1.5186    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.0204   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -1.3174    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0751    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -0.9476   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    0.8145   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -0.2120   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.3928    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.8150   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.4770   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    0.3963    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    0.1844    2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739    0.2302    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423    1.9227    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    0.6640   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -2.0380    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -1.8015   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -2.2193   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.1973    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  4  1  0
 16  7  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
xylo-MTA	MeSH
9-(5'-Deoxy-5'-(methylthio)-xylofuranosyl)adenine	MeSH
9-(5'Deoxy-5'-(methylthio)-beta-D-xylofuranosyl)adenine	MeSH
9-DMXA	MeSH
Xylosyl-methylthio-adenosine	MeSH

Chemical Formula

C₁₁H₁₅N₅O₃S

Average Molecular Weight

297.334

Monoisotopic Molecular Weight

297.089560061

IUPAC Name

2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol

Traditional Name

2-(6-aminopurin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

CSCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)

InChI Key

WUUGFSXJNOTRMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

5'-deoxy-5'-thionucleosides

Direct Parent

5'-deoxy-5'-thionucleosides

Alternative Parents

Substituents

5'-deoxy-5'-thionucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Azacycle
Oxacycle
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Amine
Primary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (5-METHYLTHIOADENOSINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.14	ALOGPS
logP	-0.61	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.03 m³·mol⁻¹	ChemAxon
Polarizability	29.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	197.87	30932474
DeepCCS	[M+Na]+	173.436	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	171.2	32859911
AllCCS	[M+Na]+	172.1	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	165.3	32859911
AllCCS	[M+HCOO]-	165.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol	CSCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12	3846.1	Standard polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol	CSCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12	2497.0	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol	CSCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12	2839.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #1	CSCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2795.5	Semi standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #1	CSCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2718.6	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #1	CSCC1OC(N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3919.5	Standard polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #2	CSCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2799.0	Semi standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #2	CSCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2850.4	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #2	CSCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3857.3	Standard polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #3	CSCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2810.7	Semi standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #3	CSCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2850.4	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TMS,isomer #3	CSCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3823.4	Standard polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,4TMS,isomer #1	CSCC1OC(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	2807.1	Semi standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,4TMS,isomer #1	CSCC1OC(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	2831.3	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,4TMS,isomer #1	CSCC1OC(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	3404.3	Standard polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #1	CSCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3301.3	Semi standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #1	CSCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3378.6	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #1	CSCC1OC(N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4035.3	Standard polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #2	CSCC1OC(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	3292.4	Semi standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #2	CSCC1OC(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	3490.7	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #2	CSCC1OC(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	3921.3	Standard polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #3	CSCC1OC(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	3298.8	Semi standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #3	CSCC1OC(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	3481.3	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,3TBDMS,isomer #3	CSCC1OC(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	3892.1	Standard polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,4TBDMS,isomer #1	CSCC1OC(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[Si](C)(C)C(C)(C)C	3424.8	Semi standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,4TBDMS,isomer #1	CSCC1OC(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[Si](C)(C)C(C)(C)C	3624.9	Standard non polar	33892256
(2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol,4TBDMS,isomer #1	CSCC1OC(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[Si](C)(C)C(C)(C)C	3671.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-6960000000-57c0c27b9d7ed3b52a50	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 6V, Positive-QTOF	splash10-000i-0910000000-5bf333f976c26a4c9b39	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 10V, Positive-QTOF	splash10-000i-0940000000-eb168427f389d7079abf	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 20V, Positive-QTOF	splash10-000i-0900000000-714e20a3376683008e65	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 40V, Positive-QTOF	splash10-000i-2900000000-cb0adab85341c49ced5b	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 10V, Negative-QTOF	splash10-0002-9220000000-14da12fd68bc6d33eed9	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 20V, Negative-QTOF	splash10-001i-4910000000-324b5daf65bdaa0d2bdb	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 40V, Negative-QTOF	splash10-053r-4900000000-14e9c89fcdd488f204aa	2016-09-14	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

144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

149

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (HMDB0257557)

MOL for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

3D MOL for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

3D SDF for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

3D-SDF for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

PDB for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

3D PDB for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

SMILES for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

INCHI for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

Structure for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

3D Structure for HMDB0257557 ((2R,5S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra