Mrv1533006041518162D          
 
 17 19  0  0  1  0            999 V2000
   11.5058   -9.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -9.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2925   -9.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089   -8.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9324   -9.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3879  -10.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   -8.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9964   -9.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5058   -8.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113   -9.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5597  -10.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9964   -7.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003   -9.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246   -9.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043  -11.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003   -8.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590   -8.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  6  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004556

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O3/c15-3-8-7(16)1-9(17-8)14-5-13-6-2-11-4-12-10(6)14/h2,4-5,7-9,15-16H,1,3H2/t7-,8+,9+/m0/s1

> <INCHI_KEY>
WJBNIBFTNGZFBW-DJLDLDEBSA-N

> <FORMULA>
C10H12N4O3

> <MOLECULAR_WEIGHT>
236.231

> <EXACT_MASS>
236.090940262

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.782785177704685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.9558573846666666

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.785104071594844

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88674346645201

> <JCHEM_PKA_STRONGEST_BASIC>
3.787379356434848

> <JCHEM_POLAR_SURFACE_AREA>
93.29

> <JCHEM_REFRACTIVITY>
56.671

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5R)-2-(hydroxymethyl)-5-(purin-9-yl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23826

> <GENERIC_NAME>
Purine deoxyribonucleoside

$$$$