Mrv0541 02231216132D          

 19 21  0  0  1  0            999 V2000
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02472

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1CNC2=C(O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=ZWTNXGIZBOQCAJ-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.22439276335146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
270.096419578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(6-hydroxy-8,9-dihydro-7H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-1.3291440279999995

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
270.242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.454441416165007

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.387987548138462

> <JCHEM_PKA_STRONGEST_BASIC>
1.793367297945042

> <JCHEM_POLAR_SURFACE_AREA>
131.2

> <JCHEM_REFRACTIVITY>
64.4927

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-(6-hydroxy-7,8-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02472

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxy-7,8-Dihydro Purine Nucleoside

$$$$