3'-Deoxy-2',5'-Bis-O-[Hydroxy(1H-Imidazol-1-Yl)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C16H20N9O7P2
IUPAC Name [(2r,3r,5s)-2-(6-aminopurine-1,3,7-triium-9-yl)-5-[[4,5-dihydroimidazol-1-ium-4,5-diylium-1-yl(hydroxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-(4h-imidazol-1-ium-4-id-3-yl)phosphinic acid
Molecular Mass 512.334 g·mol−1
Heat of Formation -1195.1 ± 16.7 kJ·mol−1
Dipole Moment 7.48 ± 1.08 D
Volume 531.23 Å 3
Surface Area 439.38 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-deoxyadenosine-2',5'-diphosphoimidazolide
  • [(2r,3r,5s)-2-(6-amino-9-purinyl)-5-[(hydroxy-(1-imidazolyl)phosphoryl)oxymethyl]-3-tetrahydrofuranyl]oxy-(1-imidazolyl)phosphinic acid
  • [(2r,3r,5s)-2-(6-aminopurin-9-yl)-5-[(hydroxy-imidazol-1-yl-phosphoryl)oxymethyl]oxolan-3-yl]oxy-imidazol-1-yl-phosphinic acid
  • [(2r,3r,5s)-2-(6-aminopurin-9-yl)-5-[(hydroxy-imidazol-1-yl-phosphoryl)oxymethyl]tetrahydrofuran-3-yl]oxy-imidazol-1-yl-phosphinic acid
  • [(2r,3r,5s)-2-(6-aminopurin-9-yl)-5-[(hydroxy-imidazol-1-ylphosphoryl)oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
  • impd(3')apim
CAS Number(s)
  • 113888-20-3
InChIKey PLHILTSIFNHEGX-HWWQOWPSSA-N
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