5-{[2-(4-Azidophenyl)-2-Oxoethyl]Sulfanyl}Cytidine 5'-(Tetrahydrogen Triphosphate)

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Properties Simple | Detailed

Formula C17H22N6O15P3S
IUPAC Name [[(2r,3s,4r,5r)-5-[4-amino-5-[2-(4-azidophenyl)-2-oxo-ethyl]sulfanyl-2-oxo-pyrimidin-3-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 675.374 g·mol−1
Heat of Formation -3107.2 ± 16.7 kJ·mol−1
Dipole Moment 4.65 ± 1.08 D
Volume 658.06 Å 3
Surface Area 550.71 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -1.34 ± eV
Point Group Symmetry C1
Synonyms
  • 5-((4-azidophenacyl)thio)cytidine-5'-triphosphate
  • 5-apas-ctp
  • [(2r,3s,4r,5r)-5-[4-amino-5-[2-(4-azidophenyl)-2-oxo-ethyl]sulfanyl-2-oxo-pyrimidin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[4-amino-5-[2-(4-azidophenyl)-2-oxo-ethyl]sulfanyl-2-oxo-pyrimidin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[4-amino-5-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[4-amino-5-[[2-(4-azidophenyl)-2-keto-ethyl]thio]-2-keto-pyrimidin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[4-amino-5-[[2-(4-azidophenyl)-2-oxoethyl]thio]-2-oxo-1-pyrimidinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
CAS Number(s)
  • 149891-83-8
InChIKey GFOKTJKDALJCDV-XKVFNRALSA-N
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