3-(2-Deoxy-3-O-Phosphono-β-D-Erythro-Pentofuranosyl)-3H-Benzimidazo[2,1-I]Purin-9-Ol

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Properties Simple | Detailed

Formula C16H16N5O7P
IUPAC Name [(2r,3s,5r)-5-(9-hydroxybenzimidazolo[2,1-f]purin-3-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
Molecular Mass 421.301 g·mol−1
Heat of Formation -1097.0 ± 16.7 kJ·mol−1
Dipole Moment 4.38 ± 1.08 D
Volume 433.84 Å 3
Surface Area 379.85 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-hydroxy-1,n(6)-benzetheno-2'-deoxyadenosine 3'-phosphate
  • 3-hnfap
  • [(2r,3s,5r)-5-(9-hydroxy-3-benzimidazolo[2,1-f]purinyl)-2-(hydroxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate
  • [(2r,3s,5r)-5-(9-hydroxybenzimidazolo[2,1-f]purin-3-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
  • [(2r,3s,5r)-5-(9-hydroxybenzimidazolo[2,1-f]purin-3-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2r,3s,5r)-5-(9-hydroxybenzimidazolo[2,1-f]purin-3-yl)-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate
CAS Number(s)
  • 131759-78-9
InChIKey IMNFLUONUSPKDX-YNEHKIRRSA-N
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