Mrv0541 02231217202D          

 29 30  0  0  1  0            999 V2000
   -0.3706   -1.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.9415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8974   -2.7620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6585   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.1745    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2624   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -3.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -2.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1262   -1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -2.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -2.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -1.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.1496    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
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  6  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04005

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=PGAVKCOVUIYSFO-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.095148326452886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
483.968527356

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N2O15P3

> <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)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-3.3824051309999996

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
484.1411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5114754555632475

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952816790642988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628436077

> <JCHEM_POLAR_SURFACE_AREA>
258.91999999999996

> <JCHEM_REFRACTIVITY>
85.1843

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e+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)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine 5'-Triphosphate

$$$$