N-{2-[(4-Azido-2,3,5,6-Tetrafluorobenzoyl)Amino]Ethyl}-2'-Deoxycytidine 5'-(Tetrahydrogen Triphosphate)

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Properties Simple | Detailed

Formula C18H14F4N7O14P3
IUPAC Name 4-azido-2,3,5,6-tetrafluoro-benzoyl isocyanide; [[(2r)-2-[1-[3-isocyano-3-(oxomethyleneiminio)prop-1-ynyl]azanidylvinyloxy]-3-oxo-propoxy]-oxido-phosphoryl] (3-oxo-1,2,3λ5-dioxaphosphiran-3-yl) phosphate
Molecular Mass 721.257 g·mol−1
Heat of Formation -3666.2 ± 16.7 kJ·mol−1
Dipole Moment 5.56 ± 1.08 D
Volume 692.9 Å 3
Surface Area 586.8 Å 2
HOMO Energy -9.61 ± 0.55 eV
LUMO Energy -1.99 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,5r)-5-[4-[2-[(4-azido-2,3,5,6-tetrafluoro-benzoyl)amino]ethylamino]-2-keto-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[4-[2-[(4-azido-2,3,5,6-tetrafluoro-benzoyl)amino]ethylamino]-2-oxo-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[4-[2-[(4-azido-2,3,5,6-tetrafluoro-phenyl)carbonylamino]ethylamino]-2-oxo-pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]ethylamino]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-[4-[2-[[(4-azido-2,3,5,6-tetrafluorophenyl)-oxomethyl]amino]ethylamino]-2-oxo-1-pyrimidinyl]-3-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • cytidine 5'-(tetrahydrogen triphosphate), n-(2-((4-azido-2,3,5,6-tetrafluorobenzoyl)amino)ethyl)-2'-deoxy-
  • exo-n-(2-(4-azidotetrafluorobenzamido)ethyl)-deoxycytidine-5'-triphosphate
  • exo-n-(2-(p-azidotetrafluorobenzamido)ethyl)-deoxycytidine-5'-triphosphate
  • fabdctp
CAS Number(s)
  • 145278-12-2
InChIKey PJVRYRLWHIOPMH-QXFUBDJGSA-N
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