3-{5-O-[({[(4-Benzoylbenzoyl)Oxy](Hydroxy)Phosphoryl}Oxy)(Hydroxy)Phosphoryl]-β-D-Ribofuranosyl}-3H-Imidazo[2,1-I]Purine

Molecule SVG Image

Properties Simple | Detailed

Formula C26H23N5O12P2
IUPAC Name [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] 4-benzoylbenzoate
Molecular Mass 659.435 g·mol−1
Heat of Formation -2171.3 ± 16.7 kJ·mol−1
Dipole Moment 7.66 ± 1.08 D
Volume 673.02 Å 3
Surface Area 464.94 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.39 ± eV
Point Group Symmetry C1
Synonyms
  • 3'(2')-o-(4-benzoylbenzoyl)-1,n(6)-ethenoadenosine 5'-diphosphate
  • 3h-imidazo(2,1-i)purine, 3-(2(or 3)-o-(4-benzoylbenzoyl)-5-o-(hydroxy(phosphonooxy)phosphinyl)-beta-d-ribofuranosyl)-
  • 4-(benzoyl)benzoic acid [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] ester
  • 4-(oxo-phenylmethyl)benzoic acid [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-(3-imidazo[2,1-f]purinyl)-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] ester
  • [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] 4-phenylcarbonylbenzoate
  • [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] 4-(benzoyl)benzoate
  • [[[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-(benzoyl)benzoate
  • bz(2)epsilon adp
CAS Number(s)
  • 110682-84-3
InChIKey HAZAYIMMDPPYTB-PXOHRUDZSA-N
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