Deoxyinosine.mol
  Mrv0541 02231218192D          

 18 20  0  0  0  0            999 V2000
   -3.0342   -0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -0.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8568    0.4859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6105    0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.3464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -0.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    1.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -0.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000024

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O

> <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>
252.2267

> <EXACT_MASS>
252.085854892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69046241023199

> <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>
-1.62

> <JCHEM_LOGP>
-0.6649651763333334

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.898301491200318

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675326207587213

> <JCHEM_PKA_STRONGEST_BASIC>
0.08024312387521992

> <JCHEM_POLAR_SURFACE_AREA>
113.52

> <JCHEM_REFRACTIVITY>
58.96539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxy-inosine

> <JCHEM_VEBER_RULE>
0

$$$$
