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>
YMDB00659

> <DATABASE_NAME>
YMDB

> <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

> <YMDB_ID>
YMDB00659

> <GENERIC_NAME>
2'-Deoxyinosine

> <SYNONYMS>
2-deoxyinosine 5-diphosphate; 2-deoxyinosine-5-diphosphate; 2'-Deoxyinosine 5'-diphosphate; 2'-Deoxyinosine-5'-diphosphate; 2deoxy-Inosine; 9-(2-deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol; 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine; d-Ino; delta-Ino; Deoxyinosine; dIDP; Hypoxanthine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-; Inosine, 2'-deoxy-

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