6-Chloro-9-[5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Ribofuranosyl]-9H-Purine

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Properties Simple | Detailed

Formula C10H14ClN4O13P3
IUPAC Name [[(2r,3s,4r,5r)-5-(6-chloropurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 526.611 g·mol−1
Heat of Formation -2986.5 ± 16.7 kJ·mol−1
Dipole Moment 4.00 ± 1.08 D
Volume 489.71 Å 3
Surface Area 420.51 Å 2
HOMO Energy -9.90 ± 0.55 eV
LUMO Energy -1.87 ± eV
Point Group Symmetry C1
Synonyms
  • 6-chloro-9 beta-d-ribofuranosylpurine-5'-triphosphate
  • 9h-purine, 6-chloro-9-(5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-ribofuranosyl)-
  • [(2r,3s,4r,5r)-5-(6-chloro-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-chloropurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • cirtp
CAS Number(s)
  • 55673-61-5
InChIKey WNBYTJKDDLUPCV-KQYNXXCUSA-N
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Elements C Cl H O N P