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

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Properties Simple | Detailed

Formula C11H17N4O12P3
IUPAC Name [[(2r,3s,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 490.194 g·mol−1
Heat of Formation -2921.1 ± 16.7 kJ·mol−1
Dipole Moment 2.29 ± 1.08 D
Volume 467.44 Å 3
Surface Area 399.42 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -1.48 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-deoxytubercidin-5'-triphosphate
  • 7-deaza-2'-deoxyadenosine triphosphate
  • 7h-pyrrolo(2,3-d)pyrimidin-4-amine, 7-(2-deoxy-5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-erythro-pentofuranosyl)-
  • [(2r,3s,5r)-5-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
CAS Number(s)
  • 67460-15-5
InChIKey AZJLCKAEZFNJDI-DJLDLDEBSA-N
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