Mrv1909 02102020292D          

 28 29  0  0  0  0            999 V2000
   -2.5087   -0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.3278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    0.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -1.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -0.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -1.2081    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -1.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -1.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -1.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -1.2105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -1.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8939   -1.4342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6654   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 15  1  0  0  0  0
  2  5  1  0  0  0  0
 15 19  1  1  0  0  0
  2  3  2  0  0  0  0
 16 20  1  1  0  0  0
 21 27  2  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  2  0  0  0  0
  6  7  1  0  0  0  0
 21 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 13  1  0  0  0  0
 22 25  2  0  0  0  0
 11  6  1  0  0  0  0
 24 26  2  0  0  0  0
 20 27  1  0  0  0  0
  7  1  1  0  0  0  0
 15 14  1  0  0  0  0
 21 28  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02887

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
ODSQODTUNULBHF-JGVFFNPUSA-N

> <FORMULA>
C10H15N2O13P3

> <MOLECULAR_WEIGHT>
464.153

> <EXACT_MASS>
463.978698112

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4330499566623707

> <JCHEM_AVERAGE_POLARIZABILITY>
34.888519547049825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-1.1989690843333325

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.530700505288598

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8951445744759324

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223924365429888

> <JCHEM_POLAR_SURFACE_AREA>
218.46

> <JCHEM_REFRACTIVITY>
87.935

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02887

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01098

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Stavudine triphosphate

> <SYNONYMS>
2',3'-Dideoxy-2',3'-dehydrothymidine 5'-triphosphate; D4TTP

$$$$