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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:03:11 UTC

Update Date

2021-09-26 23:02:37 UTC

HMDB ID

HMDB0250896

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,6-Diaminopurine 2',3'-dideoxyriboside

Description

2,6-Diaminopurine 2',3'-dideoxyriboside belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleosides. Purine 2',3'-dideoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at positions 2 and 3. Based on a literature review a significant number of articles have been published on 2,6-Diaminopurine 2',3'-dideoxyriboside. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-diaminopurine 2',3'-dideoxyriboside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Diaminopurine 2',3'-dideoxyriboside 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

HMDB0250896
     RDKit          3D
2,6-Diaminopurine 2',3'-dideoxyriboside
 32 34  0  0  0  0  0  0  0  0999 V2000
    2.7149    3.0695   -0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    1.6617   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.9097   -0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.4190    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -1.1955    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -1.0702    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.3503    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -2.4113    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.1558    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.8423    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -1.1496   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -0.3465   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.7915   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.9594    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.2563    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.4954    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -0.3133    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    1.0132   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.6542    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    3.4861   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -1.1800    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.7937   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -3.3406    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.4755    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.2245   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.7082   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.0226   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.0036   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.7046   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.0437    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.7672    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.1901    0.4136 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  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
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
M  END

  Mrv1652309112110032D          

 18 20  0  0  0  0            999 V2000
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   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
   -1.7643    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250896

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2C2CCC(CO)O2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N6O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H4,11,12,14,15)

> <INCHI_KEY>
OABUIHOVHQHUAO-UHFFFAOYSA-N

> <FORMULA>
C10H14N6O2

> <MOLECULAR_WEIGHT>
250.262

> <EXACT_MASS>
250.117823715

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.80558329501003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2,6-diamino-9H-purin-9-yl)oxolan-2-yl]methanol

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.6318129756666673

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.807849065726636

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669566034965243

> <JCHEM_PKA_STRONGEST_BASIC>
5.827487190937516

> <JCHEM_POLAR_SURFACE_AREA>
125.1

> <JCHEM_REFRACTIVITY>
65.53739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250896
     RDKit          3D
2,6-Diaminopurine 2',3'-dideoxyriboside
 32 34  0  0  0  0  0  0  0  0999 V2000
    2.7149    3.0695   -0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    1.6617   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.9097   -0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.4190    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -1.1955    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -1.0702    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.3503    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -2.4113    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.1558    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.8423    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -1.1496   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -0.3465   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.7915   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.9594    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.2563    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.4954    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -0.3133    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    1.0132   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.6542    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    3.4861   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -1.1800    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.7937   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -3.3406    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.4755    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.2245   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.7082   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.0226   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.0036   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.7046   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.0437    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.7672    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.1901    0.4136 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  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
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.293   5.860   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0250896
HETATM    1  N1  UNL     1       2.715   3.070  -0.244  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.645   1.662  -0.118  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.768   0.910  -0.108  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.793  -0.419   0.007  1.00  0.00           C  
HETATM    5  N3  UNL     1       4.972  -1.196   0.016  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.582  -1.070   0.122  1.00  0.00           C  
HETATM    7  N4  UNL     1       2.224  -2.350   0.251  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.871  -2.411   0.323  1.00  0.00           C  
HETATM    9  N5  UNL     1       0.389  -1.156   0.237  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.017  -0.842   0.279  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.692  -1.150  -1.049  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.983  -0.346  -0.888  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.515   0.792  -0.021  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.525   0.959   1.102  1.00  0.00           C  
HETATM   15  O1  UNL     1      -4.782   1.256   0.642  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.262   0.495   0.442  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.435  -0.313   0.113  1.00  0.00           C  
HETATM   18  N6  UNL     1       1.449   1.013  -0.003  1.00  0.00           N  
HETATM   19  H1  UNL     1       2.370   3.654   0.533  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.106   3.486  -1.101  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.605  -1.180   0.837  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.229  -1.794  -0.791  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.350  -3.341   0.429  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.494  -1.475   1.046  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.884  -2.224  -1.159  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.139  -0.708  -1.900  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.382  -0.023  -1.865  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.674  -1.004  -0.323  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.488   1.705  -0.648  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.582   0.044   1.725  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.145   1.767   1.759  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.938   2.190   0.414  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3   18
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   21   22
CONECT    6    7   17
CONECT    7    8    8
CONECT    8    9   23
CONECT    9   10   17
CONECT   10   11   16   24
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   14   16   29
CONECT   14   15   30   31
CONECT   15   32
CONECT   17   18   18
END

HMDB0250896
     RDKit          3D
2,6-Diaminopurine 2',3'-dideoxyriboside
 32 34  0  0  0  0  0  0  0  0999 V2000
    2.7149    3.0695   -0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    1.6617   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.9097   -0.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.4190    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -1.1955    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823   -1.0702    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.3503    0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -2.4113    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.1558    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.8423    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -1.1496   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -0.3465   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.7915   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.9594    1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    1.2563    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.4954    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -0.3133    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    1.0132   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.6542    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    3.4861   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051   -1.1800    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.7937   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -3.3406    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.4755    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.2245   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.7082   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.0226   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.0036   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.7046   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.0437    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    1.7672    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.1901    0.4136 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  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
  9 17  1  0
 17 18  2  0
 18  2  1  0
 17  6  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄N₆O₂

Average Molecular Weight

250.262

Monoisotopic Molecular Weight

250.117823715

IUPAC Name

[5-(2,6-diamino-9H-purin-9-yl)oxolan-2-yl]methanol

Traditional Name

[5-(2,6-diaminopurin-9-yl)oxolan-2-yl]methanol

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2C2CCC(CO)O2)C(N)=N1

InChI Identifier

InChI=1S/C10H14N6O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H4,11,12,14,15)

InChI Key

OABUIHOVHQHUAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleosides. Purine 2',3'-dideoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2',3'-dideoxyribonucleosides

Direct Parent

Purine 2',3'-dideoxyribonucleosides

Alternative Parents

Substituents

Purine 2',3'-dideoxyribonucleoside
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Imidolactam
Pyrimidine
Azole
Heteroaromatic compound
Imidazole
Oxolane
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary amine
Primary 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	-0.6	ALOGPS
logP	-0.63	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	5.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.54 m³·mol⁻¹	ChemAxon
Polarizability	24.81 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]+	166.038	30932474
DeepCCS	[M-H]-	163.681	30932474
DeepCCS	[M-2H]-	196.568	30932474
DeepCCS	[M+Na]+	172.132	30932474
AllCCS	[M+H]+	157.0	32859911
AllCCS	[M+H-H2O]+	153.3	32859911
AllCCS	[M+NH4]+	160.5	32859911
AllCCS	[M+Na]+	161.5	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	157.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Diaminopurine 2',3'-dideoxyriboside	NC1=NC2=C(N=CN2C2CCC(CO)O2)C(N)=N1	3322.9	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside	NC1=NC2=C(N=CN2C2CCC(CO)O2)C(N)=N1	2321.8	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside	NC1=NC2=C(N=CN2C2CCC(CO)O2)C(N)=N1	2597.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C)O1	2733.5	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C)O1	2619.6	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C)O1	4099.1	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	2711.3	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	2629.8	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	4219.6	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	2774.0	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	2762.9	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	4430.5	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C	2705.1	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C	2806.3	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(N)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C	4405.0	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1CCC(CO)O1)[Si](C)(C)C	2702.3	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1CCC(CO)O1)[Si](C)(C)C	2788.0	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TMS,isomer #5	C[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1CCC(CO)O1)[Si](C)(C)C	4153.8	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	2742.1	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	2743.9	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	4001.5	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #2	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C32)O1	2675.2	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #2	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C32)O1	2791.1	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #2	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)N=C32)O1	3767.9	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #3	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2693.3	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #3	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2809.4	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #3	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	4002.9	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1CCC(CO)O1	2769.0	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1CCC(CO)O1	2933.7	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1CCC(CO)O1	4043.4	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	2755.2	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	2918.4	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	3888.7	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C)O1	2765.3	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C)O1	2905.0	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C)O1	3670.3	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	2752.1	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	2892.2	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C)O3)C2=N1	3514.3	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C	2777.0	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C	3069.1	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TMS,isomer #3	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C	3508.5	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,5TMS,isomer #1	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	2832.5	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,5TMS,isomer #1	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	3020.5	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,5TMS,isomer #1	C[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C32)O1	3236.1	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C(C)(C)C)O1	3153.3	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C(C)(C)C)O1	3111.5	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C(C)(C)C)O1	4083.5	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3127.8	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3121.7	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	4173.7	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	3194.9	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	3294.2	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	4294.5	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3121.5	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3268.7	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	4252.6	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1CCC(CO)O1)[Si](C)(C)C(C)(C)C	3108.4	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1CCC(CO)O1)[Si](C)(C)C(C)(C)C	3244.7	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=C1N=CN2C1CCC(CO)O1)[Si](C)(C)C(C)(C)C	4046.9	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3345.6	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3446.1	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	4001.8	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C32)O1	3261.2	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C32)O1	3440.7	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)N=C32)O1	3790.8	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3291.5	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3467.6	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3982.1	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1CCC(CO)O1	3333.6	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1CCC(CO)O1	3630.8	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1CCC(CO)O1	3992.6	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	3308.4	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	3606.6	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1	3863.2	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C(C)(C)C)O1	3489.0	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C(C)(C)C)O1	3748.1	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2C1CCC(CO[Si](C)(C)C(C)(C)C)O1	3789.7	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3461.2	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3726.2	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO[Si](C)(C)C(C)(C)C)O3)C2=N1	3680.4	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3456.2	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3863.7	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN(C3CCC(CO)O3)C2=N1)[Si](C)(C)C(C)(C)C	3652.1	Standard polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3623.9	Semi standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3926.3	Standard non polar	33892256
2,6-Diaminopurine 2',3'-dideoxyriboside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1CCC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C32)O1	3528.0	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-Diaminopurine 2',3'-dideoxyriboside GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9530000000-35c1b113f898a16a6a73	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside 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-Diaminopurine 2',3'-dideoxyriboside 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-Diaminopurine 2',3'-dideoxyriboside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside 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-Diaminopurine 2',3'-dideoxyriboside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside 10V, Positive-QTOF	splash10-0udi-0930000000-2a349a4a2ac0b90a20f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside 20V, Positive-QTOF	splash10-0udi-0900000000-a9cfb2111c3f0eb5fd29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside 40V, Positive-QTOF	splash10-0kai-0900000000-0ca422aed19cf7c408e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside 10V, Negative-QTOF	splash10-0002-0290000000-52a0fc8aa7c025680792	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside 20V, Negative-QTOF	splash10-0002-0900000000-bdcd91c47bef2ac0acf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Diaminopurine 2',3'-dideoxyriboside 40V, Negative-QTOF	splash10-000t-1900000000-a9e347ae528024b99360	2021-10-12	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

10440046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14607007

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 2,6-Diaminopurine 2',3'-dideoxyriboside (HMDB0250896)

MOL for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

3D MOL for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

3D SDF for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

3D-SDF for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

PDB for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

3D PDB for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

SMILES for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

INCHI for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

Structure for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

3D Structure for HMDB0250896 (2,6-Diaminopurine 2',3'-dideoxyriboside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra