7-[2-Deoxy-5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Erythro-Pentofuranosyl]-1,7-Dihydro-4H-Pyrrolo[2,3-D]Pyrimidin-4-One

Molecule SVG Image

Properties Simple | Detailed

Formula C11H16N3O13P3
IUPAC Name [hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(4-oxo-1,5-dihydropyrrolo[2,3-d]pyrimidine-3,7-diium-5-id-7-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Molecular Mass 491.178 g·mol−1
Heat of Formation -3082.7 ± 16.7 kJ·mol−1
Dipole Moment 7.00 ± 1.08 D
Volume 465.21 Å 3
Surface Area 376.53 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -1.98 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-pyrrolo(2,3-d)pyrimidin-4-one, 7-(2-deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-erythro-pentofuranosyl)-1,7-dihydro-
  • 7-(2-deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-erythro-pentofuranosyl)-1,7-dihydro-4h-pyrrolo(2,3-d)pyrimidin-4-one
  • 7-deaza-2'-deoxyinosine triphosphate
  • [(2r,3s,5r)-3-hydroxy-5-(4-keto-1h-pyrrolo[3,2-e]pyrimidin-7-yl)tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(4-oxo-1h-pyrrolo[3,2-e]pyrimidin-7-yl)-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(4-oxo-1h-pyrrolo[3,2-e]pyrimidin-7-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(4-oxo-1h-pyrrolo[3,2-e]pyrimidin-7-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(4-oxo-1h-pyrrolo[3,2-e]pyrimidin-7-yl)tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • c7-idtp
CAS Number(s)
  • 136120-28-0
InChIKey QLCZUJVRPNFETQ-DJLDLDEBSA-N
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