Mrv1909 12091921102D          

 32 34  0  0  0  0            999 V2000
   -0.1306   -1.6173    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -2.1985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    1.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -2.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -1.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -2.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -3.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    1.7258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    2.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -0.3686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0009    0.4159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9209   -0.3686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3334    0.9008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4360   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    3.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -2.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -3.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -4.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    3.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  6  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  1  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
 17  4  1  1  0  0  0
 18  5  1  1  0  0  0
  6 21  1  0  0  0  0
  7 22  2  0  0  0  0
 11 25  2  0  0  0  0
 12 26  1  0  0  0  0
 20 15  1  6  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02790

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3=CC=CC=C3)[C@@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13-,14-/m1/s1

> <INCHI_KEY>
ZHUWBKDWWGKIEN-FMKGYKFTSA-N

> <FORMULA>
C15H18N2O12P2

> <MOLECULAR_WEIGHT>
480.2571

> <EXACT_MASS>
480.033497074

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76750315993403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy(phenoxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.9246874806666663

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1218168492702247

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6293408231242008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362842847

> <JCHEM_POLAR_SURFACE_AREA>
201.39

> <JCHEM_REFRACTIVITY>
98.57130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+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>
DB02790

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenyl-uridine-5'-diphosphate

$$$$