MiMeDB: Showing metabocard for Deoxyinosine (MMDBc0000331)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:28:53 UTC

Update Date

2024-10-11 02:41:08 UTC

Metabolite ID

MMDBc0000331

Metabolite Identification

Common Name

Deoxyinosine

Description

Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements. Moreover, deoxyinosine is found to be associated with purine nucleoside phosphorylase (PNP) deficiency, which is an inborn error of metabolism.

Structure

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

HMDB0000071
     RDKit          3D
Deoxyinosine
 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.0427    1.5528    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    0.8391    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.0226   -0.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7499   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.7392   -0.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.0464    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.8348    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.4959    1.8794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.1426    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.2329    0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.3430    0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5253   -1.0994   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.9175   -1.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6098   -2.1499   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -0.0615   -0.2808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7016    0.7858   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.5914    0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.6965    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    0.0162   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -1.3760   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    1.5466    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.9436    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.1885   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.7600   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.4428   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -2.3480   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.6542    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.1052   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    1.4447   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    2.4198    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 11 22  1  1
 12 23  1  0
 12 24  1  0
 13 25  1  6
 14 26  1  0
 15 27  1  1
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END

ChEBI
  Mrv1652303182019232D          

 18 20  0  0  1  0            999 V2000
    7.7048  -16.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048  -17.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327  -18.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605  -17.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605  -16.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327  -16.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9490  -16.5783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4342  -17.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9490  -17.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433  -20.2176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6162  -19.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9490  -18.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2819  -19.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244  -20.2176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9482  -20.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2212  -21.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8285  -20.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327  -15.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
 18  6  2  0  0  0  0
  7  5  1  0  0  0  0
  4  5  2  0  0  0  0
  9  4  1  0  0  0  0
 12  9  1  1  0  0  0
  8  9  1  0  0  0  0
  7  8  2  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 10 17  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000331

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
VGONTNSXDCQUGY-RRKCRQDMSA-N

> <FORMULA>
C10H12N4O4

> <MOLECULAR_WEIGHT>
252.23

> <EXACT_MASS>
252.085854882

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69386736747174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-0.6649651763333334

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.889081575302495

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675326207558905

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10182461793317621

> <JCHEM_POLAR_SURFACE_AREA>
113.52

> <JCHEM_REFRACTIVITY>
58.96539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxy-inosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000071
     RDKit          3D
Deoxyinosine
 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.0427    1.5528    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    0.8391    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.0226   -0.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7499   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.7392   -0.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.0464    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.8348    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.4959    1.8794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.1426    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.2329    0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.3430    0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5253   -1.0994   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.9175   -1.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6098   -2.1499   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -0.0615   -0.2808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7016    0.7858   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.5914    0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.6965    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    0.0162   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -1.3760   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    1.5466    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.9436    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.1885   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.7600   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.4428   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -2.3480   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.6542    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.1052   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    1.4447   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    2.4198    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 11 22  1  1
 12 23  1  0
 12 24  1  0
 13 25  1  6
 14 26  1  0
 15 27  1  1
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  N   UNK     0      14.382 -31.456   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.382 -32.984   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      15.741 -33.777   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      17.100 -32.984   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.100 -31.456   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.741 -30.663   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      18.571 -30.946   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      19.477 -32.248   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      18.571 -33.494   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.307 -37.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.817 -36.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.571 -35.362   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.326 -36.267   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.779 -37.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.703 -38.758   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.213 -40.400   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.213 -39.042   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      15.741 -29.078   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    6    7    4                                                  
CONECT    6    1    5   18                                                  
CONECT    7    5    8                                                       
CONECT    8    9    7                                                       
CONECT    9    4   12    8                                                  
CONECT   10   11   14   17                                                  
CONECT   11   10   12                                                       
CONECT   12    9   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   10                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0000071
HETATM    1  O1  UNL     1      -5.043   1.553   1.284  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.209   0.839   0.668  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.596   0.023  -0.341  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.712  -0.750  -1.013  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.387  -0.739  -0.700  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.959   0.046   0.283  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.861   0.835   0.969  1.00  0.00           C  
HETATM    8  N3  UNL     1      -2.134   1.496   1.879  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.837   1.143   1.775  1.00  0.00           C  
HETATM   10  N4  UNL     1      -0.726   0.233   0.773  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.538  -0.343   0.410  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.525  -1.099  -0.868  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.968  -0.917  -1.360  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.610  -2.150  -1.430  1.00  0.00           O  
HETATM   15  C9  UNL     1       2.552  -0.061  -0.281  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.702   0.786  -0.738  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.075   1.591   0.357  1.00  0.00           O  
HETATM   18  O4  UNL     1       1.456   0.697   0.129  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.600   0.016  -0.576  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.097  -1.376  -1.806  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.051   1.547   2.409  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.005  -0.944   1.214  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.388  -2.188  -0.617  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.190  -0.760  -1.614  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.004  -0.443  -2.346  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.122  -2.348  -0.594  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.876  -0.654   0.587  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.564   0.105  -0.910  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.473   1.445  -1.573  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.545   2.420   0.394  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   21
CONECT   10   11
CONECT   11   12   18   22
CONECT   12   13   23   24
CONECT   13   14   15   25
CONECT   14   26
CONECT   15   16   18   27
CONECT   16   17   28   29
CONECT   17   30
END

HMDB0000071
     RDKit          3D
Deoxyinosine
 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.0427    1.5528    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    0.8391    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.0226   -0.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.7499   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -0.7392   -0.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.0464    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.8348    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.4959    1.8794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.1426    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.2329    0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.3430    0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5253   -1.0994   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.9175   -1.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6098   -2.1499   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -0.0615   -0.2808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7016    0.7858   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    1.5914    0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.6965    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    0.0162   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -1.3760   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    1.5466    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.9436    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.1885   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.7600   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037   -0.4428   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -2.3480   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.6542    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.1052   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    1.4447   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    2.4198    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
  7  2  1  0
 18 11  1  0
 10  6  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 11 22  1  1
 12 23  1  0
 12 24  1  0
 13 25  1  6
 14 26  1  0
 15 27  1  1
 16 28  1  0
 16 29  1  0
 17 30  1  0
M  END

Synonyms

Value	Source
9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol	ChEBI
9-(2-Deoxy-b-D-erythro-pentofuranosyl)-9H-purin-6-ol	Generator
9-(2-Deoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-ol	Generator
2'-Deoxyinosine	HMDB
2-Deoxy-inosine	HMDB
9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one	HMDB
9-(2-Deoxy-b-D-erythro-pentofuranosyl)-hypoxanthine	HMDB
9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-hypoxanthine	HMDB
9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one	HMDB
9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-hypoxanthine	HMDB
D-Ino	HMDB
delta-Ino	HMDB
DInosine	HMDB
Deoxyribose-inosine	HMDB
Deoxyinosine	ChEBI

Molecular Formula

C₁₀H₁₂N₄O₄

Average Mass

252.23

Monoisotopic Mass

252.085854882

IUPAC Name

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol

Traditional Name

2'-deoxy-inosine

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O

InChI Identifier

InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1

InChI Key

VGONTNSXDCQUGY-RRKCRQDMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2'-deoxyribonucleosides

Direct Parent

Purine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside
Hypoxanthine
Imidazopyrimidine
Purine
Hydroxypyrimidine
N-substituted imidazole
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Secondary alcohol
Azacycle
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

purine 2'-deoxyribonucleoside (CHEBI:28997 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-0.66	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-0.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.97 m³·mol⁻¹	ChemAxon
Polarizability	23.69 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0udi-0933100000-09d719c947c60bf0f309	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0zfr-0940000000-e72ee71b7bb48b638ddc	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0zfr-2930000000-4781d246f6996b2513f8	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0933100000-09d719c947c60bf0f309	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0zfr-0940000000-e72ee71b7bb48b638ddc	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0zfr-2930000000-4781d246f6996b2513f8	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-059x-9460000000-45b38a8f7526df1e95a5	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0v6u-8976000000-3868aac5f35f48870953	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-0900000000-699f2e0add16852a454c	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-1900000000-ab78094925c0c212f113	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-5900000000-f14b9bd6e2a698307815	2012-07-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-5c34e254b55e1aa880cc	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0910000000-877252e0b2d402f920ab	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052u-3900000000-d17c7ebc047d144462a1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0970000000-3ec5c5a89b8c9af39d7e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-0900000000-40c1b23e6815e6181307	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5l-3900000000-9d7c6bf0280c77658451	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0920000000-a304c7b397cc865f33d1	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-984f375947cefdcfb884	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-0900000000-9bc9620b62695f652342	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-b2e36fb98660834d7d24	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-f660b2a54215a2689fa2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-4cf4a407cd370c6b4927	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0f79-9300000000-1d2cd609ae1f49c1960f	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.72 MHz, D₂O, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Nucleus

Biospecimen Locations

All Tissues
Blood
Feces
Placenta
Saliva
Urine

Tissue Locations

All Tissues
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192304	Adenosine deaminase	Enzyme	P00813	Homo sapiens
MMDBp0193933	Purine nucleoside phosphorylase	Enzyme	P00491	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000612	Deoxyadenosine	Deoxyinosine	Not Available	VMH; KEGG	12381379 15016824
MMDBr0000613	Deoxyadenosine	Deoxyinosine	adenosine deaminase	VMH; KEGG	12381379 15016824
MMDBr0001784	DIMP	Deoxyinosine	5', 3'-nucleotidase, cytosolic	VMH	10899995
MMDBr0007558	Deoxyinosine	Deoxyribose 1-phosphate	Not Available	VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Purine nucleoside phosphorylase deficiency	Increased	Association	Human Urine	HMDB	8595732
Eosinophilic esophagitis		Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	99	Human ; Human feces; Human sputum; Human saliva; Human supragingival plaque; Human subgingival plaque; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human mucosa	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Firmicutes	439	Human feces; Human pleural fluid plaque; Human ; Human urine; Human mucosa; Human sputum; Human saliva; Human supragingival plaque; Pig ; Cattle ; Human subgingival plaque; Human stool	Metabolic reconstruction
Bacteria	Proteobacteria	232	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria	Bacteroidetes	238	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	23	Human feces; Human	Metabolic reconstruction
Bacteria	Candidatus melainabacteria	2	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Phaseolus vulgaris	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Urine	Detected and Quantified	3.2				umol/mmol creatinine	Adult (>18 years old)	Both	Purine nucleoside phosphorylase (PNP) deficiency	HMDB	8595732
Human Urine	Detected and Quantified	< 0.1				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	8595732
Human Urine	Detected and Quantified	<0.1				umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	30817767
Human Urine	Detected and Quantified	1.00		0.00	2.00	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	16613999
Human Urine	Detected and Quantified	1.573	1.68			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified			0	6	umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Blood	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0000071

DrugBank ID

DB02380

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012323

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

3383

PubChem Compound

65058

PDB ID

Not Available

ChEBI ID

28997

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Cohen A, Doyle D, Martin DW Jr, Ammann AJ: Abnormal purine metabolism and purine overproduction in a patient deficient in purine nucleoside phosphorylase. N Engl J Med. 1976 Dec 23;295(26):1449-54. doi: 10.1056/NEJM197612232952603. [PubMed:825775 ]
Chantin C, Bonin B, Boulieu R, Bory C: Liquid-chromatographic study of purine metabolism abnormalities in purine nucleoside phosphorylase deficiency. Clin Chem. 1996 Feb;42(2):326-8. [PubMed:8595732 ]
Sjoberg AH, Wang L, Eriksson S: Substrate specificity of human recombinant mitochondrial deoxyguanosine kinase with cytostatic and antiviral purine and pyrimidine analogs. Mol Pharmacol. 1998 Feb;53(2):270-3. doi: 10.1124/mol.53.2.270. [PubMed:9463485 ]
Bemi V, Tazzni N, Banditelli S, Giorgelli F, Pesi R, Turchi G, Mattana A, Sgarrella F, Tozzi MG, Camici M: Deoxyadenosine metabolism in a human colon-carcinoma cell line (LoVo) in relation to its cytotoxic effect in combination with deoxycoformycin. Int J Cancer. 1998 Mar 2;75(5):713-20. doi: 10.1002/(sici)1097-0215(19980302)75:5<713::aid-ijc9>3.0.co;2-1. [PubMed:9495239 ]
Ablett E, Pedley J, Dannoy PA, Sturm RA, Parsons PG: UVB-specific regulation of gene expression in human melanocytic cells: cell cycle effects and implication in the generation of melanoma. Mutat Res. 1998 Nov 9;422(1):31-41. doi: 10.1016/s0027-5107(98)00173-0. [PubMed:9920426 ]
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Showing metabocard for Deoxyinosine (MMDBc0000331)

MOL for #<Metabolite:0x00007f4676688558>

3D MOL for #<Metabolite:0x00007f4676688558>

3D SDF for #<Metabolite:0x00007f4676688558>

3D-SDF for #<Metabolite:0x00007f4676688558>

PDB for #<Metabolite:0x00007f4676688558>

3D PDB for #<Metabolite:0x00007f4676688558>

SMILES for #<Metabolite:0x00007f4676688558>

INCHI for #<Metabolite:0x00007f4676688558>

Structure for #<Metabolite:0x00007f4676688558>

3D Structure for #<Metabolite:0x00007f4676688558>