7-[5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-β-D-Arabinofuranosyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine

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Properties Simple | Detailed

Formula C11H18N4O13P3
IUPAC Name [[(2r,3s,4s,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidine-1,3-diium-4a-id-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 507.201 g·mol−1
Heat of Formation -3086.9 ± 16.7 kJ·mol−1
Dipole Moment 2.41 ± 1.08 D
Volume 478.55 Å 3
Surface Area 405.14 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy -1.49 ± eV
Point Group Symmetry C1
Synonyms
  • 7-(5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phophinyl)-beta-d-arabinofuranosyl)-7h-pyrrolo(2,3-d)pyrimidin-4-amine
  • 7h-pyrrolo(2,3-d)pyrimidin-4-amine, 7-(5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phophinyl)-beta-d-arabinofuranosyl)-
  • 7h-pyrrolo[2,3-d]pyrimidin-4-amine, 7-[5-o-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-b-d-arabinofuranosyl]-
  • [(2r,3s,4s,5r)-5-(4-amino-7-pyrrolo[3,2-e]pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4s,5r)-5-(4-aminopyrrolo[3,2-e]pyrimidin-7-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4s,5r)-5-(4-aminopyrrolo[3,2-e]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4s,5r)-5-(4-aminopyrrolo[3,2-e]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • ara-tubercidin 5'-triphosphate
CAS Number(s)
  • 78153-66-9
InChIKey GVVRDIINMFAFEO-HGIWHZBTSA-N
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