432
  Mrv0541 02231214402D          

 20 21  0  0  1  0            999 V2000
    4.9205    1.2428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.6718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6665   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
 11  9  1  6  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00432

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trifluridine

> <BRANDS>
F3DThd; F3T; F3TDR; Fluridine; TFDU; Trifluoromethyldeoxyuridine; Trifluorothymidine; trifluorothymine deoxyriboside; Trifluridina [INN-Spanish]; Trifluridine [USAN:INN]; Trifluridinum [INN-Latin]; Virophta; Viroptic

> <CHEMICAL_FORMULA>
C10H11F3N2O5

> <MOLECULAR_WEIGHT>
296.1999

> <EXACT_MASS>
296.062006087

> <IUPAC_NAME>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=VSQQQLOSPVPRAZ-RRKCRQDMSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
13.91

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.75

> <ALOGPS_LOGS>
-1.6

> <JCHEM_POLARIZABILITY>
23.07

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
56.34

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

$$$$