Mrv0541 02231216132D          

 29 30  0  0  1  0            999 V2000
   -6.5742    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    3.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    3.6732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5509    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    4.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1308    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    3.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9432    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.9832    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1018    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    2.9832    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5021    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.9832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    3.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    2.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2453    3.3283    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  9 24  1  0  0  0  0
  5 24  1  0  0  0  0
  4 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
  2 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02452

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@@H](O)[C@H](CO[P@@](O)(=O)O[P@@](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-/m1/s1

> <INCHI_KEY>
InChIKey=NHVNXKFIZYSCEB-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.431979695695084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
481.989262798

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N2O14P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2S,3R,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_MASS>
482.1683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.511481363173379

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.24034425909658

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
88.0307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02452

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-5'-Triphosphate

$$$$