Mrv0541 02231216072D          

 28 29  0  0  1  0            999 V2000
    1.4243   -4.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -4.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0042   -4.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -3.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1437   -3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -3.5870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.6283   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -3.1745    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.8823   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -3.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -3.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  4 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02333

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1C[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/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=AHCYMLUZIRLXAA-GKROBHDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
34.305381856769145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
467.973612734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N2O14P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-2.481767067999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
468.1417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5114813399529803

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.895283016694572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403441558865627

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999997

> <JCHEM_REFRACTIVITY>
83.6736

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02333

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyuridine-5'-Triphosphate

$$$$