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

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Formula C11H16N4O10P2
IUPAC Name [(2r,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 426.213 g·mol−1
Heat of Formation -2225.1 ± 16.7 kJ·mol−1
Dipole Moment 3.81 ± 1.08 D
Volume 418.55 Å 3
Surface Area 348.44 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -1.38 ± eV
Point Group Symmetry C1
Synonyms
  • 7h-pyrrolo(2,3-d)pyrimidin-4-amine, 7-(5-o-(hydroxy(phosphonooxy)phosphinyl)-beta-d-ribofuranosyl)-
  • [(2r,3s,4r,5r)-5-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
  • tubercidin-5'-diphosphate
  • tudp
CAS Number(s)
  • 21080-53-5
InChIKey NCKAOCPROMQFJK-KCGFPETGSA-N
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