(2R,5S)-2-(2-Amino-6-Oxo-3,6-Dihydro-9H-Purin-9-Yl)-5-[(Phosphonooxy)Methyl]-2,5-Dihydro-3-Furanyl 4-Benzoylbenzoate

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Properties Simple | Detailed

Formula C24H20N5O9P
IUPAC Name [(2r,5s)-2-(2-amino-6-oxo-3h-purine-1,7-diium-4-id-9-yl)-5-(phosphonooxymethyl)-2,5-dihydrofuran-3-yl] 4-benzoylbenzoate
Molecular Mass 553.417 g·mol−1
Heat of Formation -1243.3 ± 16.7 kJ·mol−1
Dipole Moment 8.65 ± 1.08 D
Volume 589.37 Å 3
Surface Area 459.18 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -1.45 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-o-(4-benzoylbenzoyl)guanosine cyclic 3',5'-monophosphate
  • 4-(benzoyl)benzoic acid [(2r,5s)-2-(2-amino-6-keto-3h-purin-9-yl)-5-(phosphonooxymethyl)-2,5-dihydrofuran-3-yl] ester
  • 4-(oxo-phenylmethyl)benzoic acid [(2r,5s)-2-(2-amino-6-oxo-3h-purin-9-yl)-5-(phosphonooxymethyl)-2,5-dihydrofuran-3-yl] ester
  • [(2r,5s)-2-(2-amino-6-oxo-3h-purin-9-yl)-5-(phosphonooxymethyl)-2,5-dihydrofuran-3-yl] 4-phenylcarbonylbenzoate
  • bbcgmp
CAS Number(s)
  • 137154-74-6
InChIKey XOZMFXGWTIFWGN-KSFYIVLOSA-N
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