Mrv0541 02231216322D          

 28 29  0  0  1  0            999 V2000
   -7.1729    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    0.7388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3088    1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    1.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8407    1.4288    0.0000 C   0  0  0  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
   -1.4117    1.4288    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.4288    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4297    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.4288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    0.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    1.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  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
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02887

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](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>
InChIKey=ODSQODTUNULBHF-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33238130044916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
463.978698112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O13P3

> <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_MASS>
464.153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.510700509552964

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8951445779512133

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223924368592885

> <JCHEM_POLAR_SURFACE_AREA>
218.45999999999998

> <JCHEM_REFRACTIVITY>
87.93499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy({hydroxy[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate

$$$$