5'-O-[Hydroxy(1H-Imidazol-1-Yl)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C13H17N7O6P
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-(4h-imidazol-1-ium-4-id-3-yl)phosphinic acid
Molecular Mass 398.291 g·mol−1
Heat of Formation -932.3 ± 16.7 kJ·mol−1
Dipole Moment 5.00 ± 1.08 D
Volume 410.79 Å 3
Surface Area 346.63 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-(1-imidazolyl)phosphinic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-imidazol-1-yl-phosphinic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-imidazol-1-yl-phosphinic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
  • adenosine 5'-phosphoroimidazolide
  • adenosine, 5'-(hydrogen 1h-imidazol-1-ylphosphonate)
CAS Number(s)
  • 20816-58-4
InChIKey ZZVDSVGETAFWNA-QYVSTXNMSA-N
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