Mrv1909 12091921142D          

 25 27  0  0  0  0            999 V2000
    1.1326    2.7585    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    1.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    3.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -3.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -3.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.5052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8708    0.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0844   -0.7589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0867    0.5760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8331    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -3.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 18  1  0  0  0  0
 16  9  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02770

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC=C2N(C=NC2=N1)[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1

> <INCHI_KEY>
UDRQVOJQMHZSIM-PULFBKJNSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.486969576645016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-(2-amino-7H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.6323631685101185

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2573549946019495

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2428058668638795

> <JCHEM_PKA_STRONGEST_BASIC>
4.443977957191492

> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002

> <JCHEM_REFRACTIVITY>
75.3212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02770

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-alpha-D-Ribofuranosyl-2-aminopurine-5'-phosphate

$$$$