Mrv1909 01132014132D          

 11 11  0  0  0  0            999 V2000
   -1.4290    1.0808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7146    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  6  2  1  1  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04135

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C=C(F)[C@H](O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1

> <INCHI_KEY>
PRVUBDAKZJCBTI-VKHMYHEASA-N

> <FORMULA>
C4H5FN2O2

> <MOLECULAR_WEIGHT>
132.0931

> <EXACT_MASS>
132.033505619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001047147227074344

> <JCHEM_AVERAGE_POLARIZABILITY>
10.080696926095786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-5-fluoro-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.376170006333333

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.401209464074583

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.99654960678367

> <JCHEM_PKA_STRONGEST_BASIC>
-4.09690733850729

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
26.9728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04135

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01480

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4S)-5-Fluoro-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone

> <SYNONYMS>
(4S)-5-Fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one

$$$$