Mrv1909 01012021092D          

 29 31  0  0  0  0            999 V2000
    2.9456   -2.5752    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -1.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -3.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    3.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    2.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -1.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390   -1.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -0.5420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3304   -1.3266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7429   -0.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1554   -1.3266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6403   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  1  0  0  0
  3 20  1  0  0  0  0
 16  4  1  1  0  0  0
  5 19  1  0  0  0  0
  6 22  2  0  0  0  0
  9 25  2  0  0  0  0
 17 11  1  6  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 23  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 28  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04691

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2OCCN2C=CN=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1

> <INCHI_KEY>
WIDKIMZIZVKQGR-HKUMRIAESA-N

> <FORMULA>
C15H21N4O9P

> <MOLECULAR_WEIGHT>
432.3224

> <EXACT_MASS>
432.104614802

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6515272242859271

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38475239893919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-3.3531223697170236

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.053487985472354

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254751511532747

> <JCHEM_PKA_STRONGEST_BASIC>
6.687904052491603

> <JCHEM_POLAR_SURFACE_AREA>
172.68

> <JCHEM_REFRACTIVITY>
94.4873

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-O-[1-ethyl-1H-imidazol)] thymidine-5'-monophosphate

$$$$