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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:35:13 UTC

Update Date

2021-09-26 22:57:21 UTC

HMDB ID

HMDB0247583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Arabinofuranosyladenine

Description

2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-arabinofuranosyladenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Arabinofuranosyladenine 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

HMDB0257710
     RDKit          3D
(2R,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3852   -0.1585    0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.3803   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.4119   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.9379   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.4019   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.3682    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.1503    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.1614    1.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -1.2579    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.3245    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.0006    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -0.5463    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.4829    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    0.9530    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.9147    0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.9966   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -0.5604   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -0.4245   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -1.3481   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186    0.4562    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.1786    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.7633   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.9559    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    1.1236    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -1.0775    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    1.5529    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.4111    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.8027    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -2.1040   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -1.0226   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.4749   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.2030   -0.9577 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
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
M  END

  Mrv1652310061707522D          

 19 21  0  0  0  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    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   -1.0091    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   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    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    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247583

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)

> <INCHI_KEY>
OIRDTQYFTABQOQ-UHFFFAOYSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.03370811168782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.0909638716666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891216626641981

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45400327595609

> <JCHEM_PKA_STRONGEST_BASIC>
3.921276940416587

> <JCHEM_POLAR_SURFACE_AREA>
139.54000000000002

> <JCHEM_REFRACTIVITY>
63.195600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257710
     RDKit          3D
(2R,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3852   -0.1585    0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.3803   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.4119   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.9379   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.4019   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.3682    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.1503    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.1614    1.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -1.2579    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.3245    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.0006    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -0.5463    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.4829    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    0.9530    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.9147    0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.9966   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -0.5604   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -0.4245   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -1.3481   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186    0.4562    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.1786    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.7633   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.9559    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    1.1236    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -1.0775    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    1.5529    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.4111    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.8027    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -2.1040   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -1.0226   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.4749   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.2030   -0.9577 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
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
M  END

HEADER    PROTEIN                                 06-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-17         0                                  
HETATM    1  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.126   4.089   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  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
CONECT    1    4   16                                                       
CONECT    2   12   13                                                       
CONECT    3   14   15                                                       
CONECT    4    1    6   19                                                  
CONECT    5    8    9   14                                                  
CONECT    6    4    7   17                                                  
CONECT    7    6   10   18                                                  
CONECT    8    5   11   12                                                  
CONECT    9    5   13   15                                                  
CONECT   10    7   15   19                                                  
CONECT   11    8                                                            
CONECT   12    2    8                                                       
CONECT   13    2    9                                                       
CONECT   14    3    5                                                       
CONECT   15    3    9   10                                                  
CONECT   16    1                                                            
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0257710
HETATM    1  N1  UNL     1       5.385  -0.158   0.293  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.140   0.380  -0.090  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.044   1.412  -0.949  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.869   1.938  -1.325  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.750   1.402  -0.815  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.752   0.368   0.050  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.972  -0.150   0.418  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.686  -1.161   1.280  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.345  -1.258   1.434  1.00  0.00           C  
HETATM   10  N5  UNL     1       0.767  -0.325   0.684  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.634   0.001   0.488  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.450  -0.546   1.444  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.713  -0.483   0.864  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.222   0.953   0.772  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.499   0.915   0.178  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.495  -0.997  -0.525  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.422  -0.560  -1.444  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.130  -0.424  -0.863  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.308  -1.348  -1.486  1.00  0.00           O  
HETATM   20  H1  UNL     1       6.219   0.456   0.425  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.500  -1.179   0.452  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.888   2.763  -2.017  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.785  -1.956   2.049  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.685   1.124   0.606  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.460  -1.077   1.426  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.602   1.553   0.075  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.320   1.411   1.774  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.921   1.803   0.265  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.407  -2.104  -0.513  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.280  -1.023  -1.274  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.216   0.475  -1.506  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.338  -2.203  -0.958  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   22
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   18   24
CONECT   12   13
CONECT   13   14   16   25
CONECT   14   15   26   27
CONECT   15   28
CONECT   16   17   18   29
CONECT   17   30
CONECT   18   19   31
CONECT   19   32
END

HMDB0257710
     RDKit          3D
(2R,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3852   -0.1585    0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    0.3803   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.4119   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.9379   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    1.4019   -0.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.3682    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.1503    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.1614    1.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -1.2579    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.3245    0.6841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.0006    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -0.5463    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.4829    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    0.9530    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.9147    0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.9966   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -0.5604   -1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -0.4245   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -1.3481   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186    0.4562    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.1786    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.7633   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.9559    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    1.1236    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -1.0775    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    1.5529    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.4111    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.8027    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -2.1040   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -1.0226   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.4749   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.2030   -0.9577 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
 16 18  1  0
 18 19  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃N₅O₄

Average Molecular Weight

267.2413

Monoisotopic Molecular Weight

267.096753929

IUPAC Name

2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

adenosine

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1

InChI Identifier

InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)

InChI Key

OIRDTQYFTABQOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Amine
Primary alcohol
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an arabinoside (CPD-13918 )

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	-2.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.54 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.2 m³·mol⁻¹	ChemAxon
Polarizability	25.03 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+H]+	159.06	30932474
DeepCCS	[M-H]-	156.702	30932474
DeepCCS	[M-2H]-	189.722	30932474
DeepCCS	[M+Na]+	165.153	30932474
AllCCS	[M+H]+	161.4	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	164.8	32859911
AllCCS	[M+Na]+	165.7	32859911
AllCCS	[M-H]-	159.2	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	158.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Arabinofuranosyladenine	NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1	1695.3	Standard non polar	33892256
9-Arabinofuranosyladenine	NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1	2668.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Arabinofuranosyladenine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C21	2710.6	Semi standard non polar	33892256
9-Arabinofuranosyladenine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C21	2518.9	Standard non polar	33892256
9-Arabinofuranosyladenine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C21	4816.4	Standard polar	33892256
9-Arabinofuranosyladenine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	2685.5	Semi standard non polar	33892256
9-Arabinofuranosyladenine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	2589.1	Standard non polar	33892256
9-Arabinofuranosyladenine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	4271.3	Standard polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2664.3	Semi standard non polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2686.1	Standard non polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4052.9	Standard polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2648.7	Semi standard non polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2643.0	Standard non polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3976.1	Standard polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	2690.0	Semi standard non polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	2795.8	Standard non polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3838.7	Standard polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2679.7	Semi standard non polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2800.0	Standard non polar	33892256
9-Arabinofuranosyladenine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3873.8	Standard polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2655.7	Semi standard non polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2647.7	Standard non polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3617.5	Standard polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2680.1	Semi standard non polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2808.3	Standard non polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3514.5	Standard polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2683.2	Semi standard non polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2801.0	Standard non polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3487.7	Standard polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	2683.0	Semi standard non polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	2778.7	Standard non polar	33892256
9-Arabinofuranosyladenine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3418.1	Standard polar	33892256
9-Arabinofuranosyladenine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2690.1	Semi standard non polar	33892256
9-Arabinofuranosyladenine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2752.5	Standard non polar	33892256
9-Arabinofuranosyladenine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3150.5	Standard polar	33892256
9-Arabinofuranosyladenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=CN=C32)C1O	2970.7	Semi standard non polar	33892256
9-Arabinofuranosyladenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=CN=C32)C1O	2758.9	Standard non polar	33892256
9-Arabinofuranosyladenine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=CN=C32)C1O	4756.3	Standard polar	33892256
9-Arabinofuranosyladenine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C21	2958.7	Semi standard non polar	33892256
9-Arabinofuranosyladenine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C21	2766.0	Standard non polar	33892256
9-Arabinofuranosyladenine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C21	4774.4	Standard polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3136.5	Semi standard non polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3067.5	Standard non polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4274.5	Standard polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3120.5	Semi standard non polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3026.6	Standard non polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4220.9	Standard polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3095.3	Semi standard non polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3128.9	Standard non polar	33892256
9-Arabinofuranosyladenine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4392.2	Standard polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3409.7	Semi standard non polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3471.8	Standard non polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3832.5	Standard polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3395.3	Semi standard non polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3628.8	Standard non polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3699.6	Standard polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3403.1	Semi standard non polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3618.9	Standard non polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3680.8	Standard polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)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	3394.4	Semi standard non polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)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	3569.8	Standard non polar	33892256
9-Arabinofuranosyladenine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)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	3632.9	Standard polar	33892256
9-Arabinofuranosyladenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3537.8	Semi standard non polar	33892256
9-Arabinofuranosyladenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3720.6	Standard non polar	33892256
9-Arabinofuranosyladenine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3524.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9350000000-d7935935c6ea0473db77	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)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 - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)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 - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)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 - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-5900000000-e1b5f8f8f8d4a2e832b3	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 6V, Positive-QTOF	splash10-000i-0920000000-3f4d39652919282e0f2a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 10V, Positive-QTOF	splash10-000i-0940000000-b1dae16ed55b306d4244	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 20V, Positive-QTOF	splash10-000i-0900000000-a74353315b4a66bbef6b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 40V, Positive-QTOF	splash10-000i-1900000000-848320a8587051320aad	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 10V, Negative-QTOF	splash10-0159-0690000000-09da9c1c0f62b0e89d43	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 20V, Negative-QTOF	splash10-001i-0900000000-b35acb6cb68c1086cd8f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 40V, Negative-QTOF	splash10-053r-2900000000-bd036a496584b20a5a18	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 10V, Positive-QTOF	splash10-000i-0920000000-7da3fd2802cd6cdf6c8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 20V, Positive-QTOF	splash10-000i-0900000000-c1ee2199364d0258bae1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 40V, Positive-QTOF	splash10-000i-1900000000-f3490e8ccb46290343ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 10V, Negative-QTOF	splash10-001i-0920000000-dd81be3fe27885082eca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 20V, Negative-QTOF	splash10-001i-0900000000-fb75e80e5587bfdc5dc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Arabinofuranosyladenine 40V, Negative-QTOF	splash10-0a59-2900000000-d8479f55e1fca34f9c15	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 9-Arabinofuranosyladenine (HMDB0247583)

MOL for HMDB0247583 (9-Arabinofuranosyladenine)

3D MOL for HMDB0247583 (9-Arabinofuranosyladenine)

3D SDF for HMDB0247583 (9-Arabinofuranosyladenine)

3D-SDF for HMDB0247583 (9-Arabinofuranosyladenine)

PDB for HMDB0247583 (9-Arabinofuranosyladenine)

3D PDB for HMDB0247583 (9-Arabinofuranosyladenine)

SMILES for HMDB0247583 (9-Arabinofuranosyladenine)

INCHI for HMDB0247583 (9-Arabinofuranosyladenine)

Structure for HMDB0247583 (9-Arabinofuranosyladenine)

3D Structure for HMDB0247583 (9-Arabinofuranosyladenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra