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

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Properties Simple | Detailed

Formula C13H18N7O9P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-(4h-imidazol-1-ium-4-id-3-yl)phosphinic acid
Molecular Mass 478.271 g·mol−1
Heat of Formation -1813.1 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 471.32 Å 3
Surface Area 376.09 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-(1-imidazolyl)phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-imidazol-1-yl-phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-imidazol-1-yl-phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
  • adenosine 5'-(beta-imidazolidate)diphosphate
  • adp(imidazolidate)
CAS Number(s)
  • 86342-06-5
InChIKey ROGBUEMKRNIKLB-QYVSTXNMSA-N
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