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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:03:14 UTC

Update Date

2021-09-26 23:18:13 UTC

HMDB ID

HMDB0260215

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol

Description

[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol belongs to the class of organic compounds known as 1,3-substituted cyclopentyl purine nucleosides. These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine base. Based on a literature review very few articles have been published on [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(1s,2s,4s,5s)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol 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

HMDB0260215
     RDKit          3D
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexany...
 37 40  0  0  0  0  0  0  0  0999 V2000
    5.1064   -0.3401    1.9277 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    0.1255    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.0980    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    1.5212   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.9486   -1.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.0397   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.4529    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.4289    1.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -1.6165    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.7611   -0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.5825   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.8627   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    0.8014   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.0225    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    2.2212   -1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -0.4600   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.9168    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.1164    2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.0317   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.3874   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.3730    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.3579    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    2.3228   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.3178    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.8154   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.5219   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    1.0635   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    0.6925    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.8800    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.8419    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    2.8615   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.8409    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -0.1076    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.9076    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.8205   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.4452   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.3808   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  7  2  1  0
 20 11  1  0
 10  6  1  0
 20 16  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
M  END


  Mrv1652309122102032D          

 20 23  0  0  0  0            999 V2000
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546    3.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260215

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1CC(CO)C2(CO)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O2/c14-11-10-12(16-5-15-11)18(6-17-10)9-1-7(3-19)13(4-20)2-8(9)13/h5-9,19-20H,1-4H2,(H2,14,15,16)

> <INCHI_KEY>
OZHVLGSYPOGCRG-UHFFFAOYSA-N

> <FORMULA>
C13H17N5O2

> <MOLECULAR_WEIGHT>
275.312

> <EXACT_MASS>
275.138224807

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.36344986003636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]methanol

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-1.2613672696666667

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.60888315983626

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.928152421437815

> <JCHEM_PKA_STRONGEST_BASIC>
4.124658080732556

> <JCHEM_POLAR_SURFACE_AREA>
110.08000000000001

> <JCHEM_REFRACTIVITY>
73.1763

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(6-aminopurin-9-yl)-2-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260215
     RDKit          3D
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexany...
 37 40  0  0  0  0  0  0  0  0999 V2000
    5.1064   -0.3401    1.9277 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    0.1255    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.0980    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    1.5212   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.9486   -1.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.0397   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.4529    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.4289    1.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -1.6165    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.7611   -0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.5825   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.8627   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    0.8014   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.0225    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    2.2212   -1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -0.4600   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.9168    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.1164    2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.0317   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.3874   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.3730    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.3579    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    2.3228   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.3178    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.8154   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.5219   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    1.0635   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    0.6925    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.8800    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.8419    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    2.8615   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.8409    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -0.1076    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.9076    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.8205   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.4452   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.3808   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  7  2  1  0
 20 11  1  0
 10  6  1  0
 20 16  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.788   4.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.064   5.406   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.529   5.882   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4    5   17                                             
CONECT    4    3    5                                                       
CONECT    5    4    3    6                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17    3   18                                                       
CONECT   18   17                                                            
CONECT   19    2   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0260215
HETATM    1  N1  UNL     1       5.106  -0.340   1.928  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.285   0.125   0.865  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.651   1.098   0.021  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.857   1.521  -0.976  1.00  0.00           C  
HETATM    5  N3  UNL     1       2.652   0.949  -1.133  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.194  -0.040  -0.331  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.029  -0.453   0.682  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.374  -1.429   1.339  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.176  -1.617   0.757  1.00  0.00           C  
HETATM   10  N5  UNL     1       1.063  -0.761  -0.273  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.036  -0.582  -1.198  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.552   0.863  -1.157  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.506   0.801  -0.005  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.364   2.022   0.133  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.136   2.221  -1.007  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.259  -0.460  -0.238  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.118  -0.917   0.923  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.241  -1.116   2.013  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.495  -1.032  -1.564  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.241  -1.387  -0.809  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.210  -1.373   2.079  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.582   0.358   2.526  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.206   2.323  -1.641  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.390  -2.318   1.022  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.319  -0.815  -2.219  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.290   1.522  -0.934  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.032   1.063  -2.124  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.903   0.693   0.926  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.696   2.880   0.354  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.070   1.842   0.971  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.858   2.861  -0.766  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.672  -1.841   0.674  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.835  -0.108   1.170  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.576  -1.908   2.484  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.273  -1.821  -1.636  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.396  -0.445  -2.506  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.125  -2.381  -0.350  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   24
CONECT   10   11
CONECT   11   12   20   25
CONECT   12   13   26   27
CONECT   13   14   16   28
CONECT   14   15   29   30
CONECT   15   31
CONECT   16   17   19   20
CONECT   17   18   32   33
CONECT   18   34
CONECT   19   20   35   36
CONECT   20   37
END

HMDB0260215
     RDKit          3D
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexany...
 37 40  0  0  0  0  0  0  0  0999 V2000
    5.1064   -0.3401    1.9277 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    0.1255    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    1.0980    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    1.5212   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.9486   -1.1328 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.0397   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.4529    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.4289    1.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -1.6165    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.7611   -0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -0.5825   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.8627   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    0.8014   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.0225    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    2.2212   -1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -0.4600   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.9168    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.1164    2.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.0317   -1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.3874   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.3730    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.3579    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    2.3228   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -2.3178    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.8154   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.5219   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    1.0635   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    0.6925    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    2.8800    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    1.8419    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    2.8615   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.8409    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -0.1076    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764   -1.9076    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.8205   -1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.4452   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254   -2.3808   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  7  2  1  0
 20 11  1  0
 10  6  1  0
 20 16  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₇N₅O₂

Average Molecular Weight

275.312

Monoisotopic Molecular Weight

275.138224807

IUPAC Name

[4-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]methanol

Traditional Name

[4-(6-aminopurin-9-yl)-2-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]methanol

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1CC(CO)C2(CO)CC12

InChI Identifier

InChI=1S/C13H17N5O2/c14-11-10-12(16-5-15-11)18(6-17-10)9-1-7(3-19)13(4-20)2-8(9)13/h5-9,19-20H,1-4H2,(H2,14,15,16)

InChI Key

OZHVLGSYPOGCRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-substituted cyclopentyl purine nucleosides. These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 3-position with either a purine base.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

Cyclopentyl nucleosides

Direct Parent

1,3-substituted cyclopentyl purine nucleosides

Alternative Parents

Substituents

1,3-substituted cyclopentyl purine nucleoside
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.13	ALOGPS
logP	-1.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.93	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.08 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.18 m³·mol⁻¹	ChemAxon
Polarizability	28.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	163.296	32859911
AllCCS	[M+H-H2O]+	159.986	32859911
AllCCS	[M+Na]+	167.244	32859911
AllCCS	[M+NH4]+	166.363	32859911
AllCCS	[M-H]-	165.554	32859911
AllCCS	[M+Na-2H]-	164.951	32859911
AllCCS	[M+HCOO]-	164.404	32859911
DeepCCS	[M-2H]-	195.744	30932474
DeepCCS	[M+Na]+	171.309	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol	NC1=NC=NC2=C1N=CN2C1CC(CO)C2(CO)CC12	3195.9	Standard polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol	NC1=NC=NC2=C1N=CN2C1CC(CO)C2(CO)CC12	2112.8	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol	NC1=NC=NC2=C1N=CN2C1CC(CO)C2(CO)CC12	2889.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CC(CO[Si](C)(C)C)C2(CO[Si](C)(C)C)CC12	2703.1	Semi standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CC(CO[Si](C)(C)C)C2(CO[Si](C)(C)C)CC12	2840.9	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CC(CO[Si](C)(C)C)C2(CO[Si](C)(C)C)CC12	3684.4	Standard polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C2CC12CO	2734.5	Semi standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C2CC12CO	3061.2	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #2	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C2CC12CO	3560.3	Standard polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #3	C[Si](C)(C)OCC12CC1C(N1C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C31)CC2CO	2749.6	Semi standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #3	C[Si](C)(C)OCC12CC1C(N1C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C31)CC2CO	3018.8	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TMS,isomer #3	C[Si](C)(C)OCC12CC1C(N1C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C31)CC2CO	3528.9	Standard polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,4TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C2CC12CO[Si](C)(C)C	2708.0	Semi standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,4TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C2CC12CO[Si](C)(C)C	2989.0	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,4TMS,isomer #1	C[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C2CC12CO[Si](C)(C)C	3215.0	Standard polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)CC12	3264.3	Semi standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)CC12	3572.5	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1CC(CO[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)CC12	3818.6	Standard polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C2CC12CO	3315.9	Semi standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C2CC12CO	3760.9	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C2CC12CO	3680.8	Standard polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC12CC1C(N1C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C31)CC2CO	3318.5	Semi standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC12CC1C(N1C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C31)CC2CO	3730.6	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC12CC1C(N1C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C31)CC2CO	3658.3	Standard polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C2CC12CO[Si](C)(C)C(C)(C)C	3401.7	Semi standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C2CC12CO[Si](C)(C)C(C)(C)C	3845.4	Standard non polar	33892256
[(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C2CC12CO[Si](C)(C)C(C)(C)C	3511.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-3390000000-71b9ac7cb956893a1174	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74346957

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 [(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol (HMDB0260215)

MOL for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

3D MOL for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

3D SDF for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

3D-SDF for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

PDB for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

3D PDB for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

SMILES for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

INCHI for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

Structure for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

3D Structure for HMDB0260215 ([(1S,2S,4S,5S)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra