Mrv1909 02132015572D          

 29 30  0  0  0  0            999 V2000
    2.2760   -0.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2760    0.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -0.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.4390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6885   -1.4390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9905    1.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -2.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -2.3054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -2.3054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.3054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 28  2  0  0  0  0
  7 26  1  1  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 27  2  0  0  0  0
  7  8  1  0  0  0  0
 28 12  1  0  0  0  0
 13 22  1  0  0  0  0
 22 14  1  0  0  0  0
 14 23  1  0  0  0  0
 23 15  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02452

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
NHVNXKFIZYSCEB-XLPZGREQSA-N

> <FORMULA>
C10H17N2O14P3

> <MOLECULAR_WEIGHT>
482.1683

> <EXACT_MASS>
481.989262798

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4330246894136947

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59837789743729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-2.086216578666666

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314813591657925

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403442590965805

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999994

> <JCHEM_REFRACTIVITY>
88.03069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02452

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03131

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine 5'-triphosphate

> <SYNONYMS>
2'-deoxythymidine triphosphate; 5'-TTP; deoxy-TTP; dTTP; pppdT; Thymidine-5'-triphosphate

$$$$