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

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Properties Simple | Detailed

Formula C12H14N5O13P3
IUPAC Name [[(2r,3s,4r,5r)-5-(7,8-dihydroimidazo[2,1-f]purine-1,4-diium-7,8-diylium-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] (3-oxo-1,2,3λ5-dioxaphosphiran-3-yl) phosphate
Molecular Mass 529.187 g·mol−1
Heat of Formation -2845.0 ± 16.7 kJ·mol−1
Dipole Moment 6.51 ± 1.08 D
Volume 509.77 Å 3
Surface Area 427.71 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -1.83 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-(3-imidazo[2,1-f]purinyl)-2-tetrahydrofuranyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
InChIKey BKQZGVPRPNNNDW-WOUKDFQISA-N
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