1262
  Mrv1909 07142017442D          

 24 25  0  0  1  0            999 V2000
    3.7464   -1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -1.7427    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -1.0752    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9529   -1.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -2.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.9028    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   -0.2353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1089   -0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -1.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
  4 14  2  0  0  0  0
 12  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  CHG  2  18  -1  22  -1
M  END
> <DATABASE_ID>
DBMET03188

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O10P2/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(21-6)2-20-24(18,19)22-23(15,16)17/h3-6,13H,1-2H2,(H,18,19)(H2,9,11,14)(H2,15,16,17)/p-2/t4-,5+,6+/m0/s1

> <INCHI_KEY>
BGNHEPWMEXMRMA-KVQBGUIXSA-L

> <FORMULA>
C8H12N4O10P2

> <MOLECULAR_WEIGHT>
386.151

> <EXACT_MASS>
386.003963758

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008891634992493014

> <JCHEM_AVERAGE_POLARIZABILITY>
29.882682742163983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen ({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydro-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-3.0068815841286662

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2461296103830826

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2616153623922894

> <JCHEM_PKA_STRONGEST_BASIC>
1.6180076200311224

> <JCHEM_POLAR_SURFACE_AREA>
219.45999999999995

> <JCHEM_REFRACTIVITY>
70.18489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen {[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03188

> <NAME>
5-aza-2'-deoxycytidine-diphosphate

$$$$