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 C12H16N5O13P3
IUPAC Name [[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 531.202 g·mol−1
Heat of Formation -2920.7 ± 16.7 kJ·mol−1
Dipole Moment 8.02 ± 1.08 D
Volume 486.8 Å 3
Surface Area 363.75 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -1.62 ± 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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