Mrv1909 12241913552D          

 21 22  0  0  0  0            999 V2000
   -2.4145   -1.3885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.7251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -2.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    0.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    2.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -2.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    1.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -1.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1941   -1.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0517   -1.8805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0940    0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
 15  5  1  6  0  0  0
  6 16  2  0  0  0  0
  7 20  2  0  0  0  0
 13 11  1  1  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  1  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03761

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
HFEKDTCAMMOLQP-RRKCRQDMSA-N

> <FORMULA>
C9H12FN2O8P

> <MOLECULAR_WEIGHT>
326.1723

> <EXACT_MASS>
326.031530087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05469278308911219

> <JCHEM_AVERAGE_POLARIZABILITY>
25.896621377951085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.4387271999999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.252051520003301

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.23275738342837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240345012642312

> <JCHEM_POLAR_SURFACE_AREA>
145.63000000000002

> <JCHEM_REFRACTIVITY>
62.1307

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03761

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-fluoro-2'-deoxyuridine-5'-monophosphate

> <SYNONYMS>
5-fluorodeoxyuridine monophosphate; 5FdUMP; F-dUMP

$$$$