Mrv0541 02231216272D          

 31 33  0  0  1  0            999 V2000
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   -1.3626   -3.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2763   -3.9282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5619   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.3407    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.2796   -3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -5.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -4.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -4.3407    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -5.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -5.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1695   -2.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5051   -2.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -3.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8640   -3.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -3.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -2.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  3 20  1  0  0  0  0
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  2 22  1  0  0  0  0
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 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02790

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CO[P@](O)(=O)O[P@@](O)(=O)OC1=CC=CC=C1)N1C=CC(=O)NC1=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+/m0/s1

> <INCHI_KEY>
InChIKey=ZHUWBKDWWGKIEN-SCUASFONSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.73037418404556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
480.033497074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,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_MASS>
480.2571

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.101816855133223

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6293408231242008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628428465

> <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>
[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenyl-Uridine-5'-Diphosphate

$$$$