Bioactive Compound Details

BioIDbio197704
NameGEMCITABINE TRIPHOSPHATE
ChEMBL IDCHEMBL1201383
Molecular FormulaC9H14F2N3O13P3
Molecular Weight503.14
Molecular Weight (Monoisotopic)502.9708
TypeSmall molecule
Max PhaseUnknown
Target IDTar81
Target NameNone
Synonyms2',2'-difluorodeoxycytidine 5'-triphosphate|DFDCTP|Gemcitabine triphosphate
SmilesNc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1
InchiInChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1
Inchi KeyYMOXEIOKAJSRQX-QPPQHZFASA-N
Molecular SpeciesACID
Targets1.0
Bioactivities2.0
Np Likeness Score1.27
Records Key[2'-diF-CTP", 'GEMCITABINE TRIPHOSPHATE']"
Records Name['((2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4,4-difluoro-3-hydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate', 'GEMCITABINE TRIPHOSPHATE']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure