2-(2-Deoxy-3-O-Phosphono-β-D-Erythro-Pentofuranosyl)-7-Hydroxypyrimido[1,6-A]Benzimidazol-1(2H)-One

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Properties Simple | Detailed

Formula C15H19N3O8P
IUPAC Name [(2r,3s,5r)-2-(hydroxymethyl)-5-(7-hydroxy-1-oxo-4,8-dihydro-3h-pyrimido[1,6-a]benzimidazol-5-ium-3,4,8-triid-2-yl)tetrahydrofuran-3-yl] dihydrogen phosphate
Molecular Mass 400.300 g·mol−1
Heat of Formation -1482.2 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 411.76 Å 3
Surface Area 360.58 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -1.24 ± eV
Point Group Symmetry C1
Synonyms
  • (3'-hydroxy)-3,n(4)-benzetheno-1'-deoxycytidine 3'-phosphate
  • [(2r,3s,5r)-2-(hydroxymethyl)-5-(7-hydroxy-1-oxo-2-pyrimido[3,4-a]benzimidazolyl)-3-tetrahydrofuranyl] dihydrogen phosphate
  • [(2r,3s,5r)-2-(hydroxymethyl)-5-(7-hydroxy-1-oxo-pyrimido[3,4-a]benzimidazol-2-yl)oxolan-3-yl] dihydrogen phosphate
  • [(2r,3s,5r)-2-(hydroxymethyl)-5-(7-hydroxy-1-oxo-pyrimido[3,4-a]benzimidazol-2-yl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2r,3s,5r)-2-(hydroxymethyl)-5-(7-hydroxy-1-oxopyrimido[3,4-a]benzimidazol-2-yl)oxolan-3-yl] dihydrogen phosphate
  • [(2r,3s,5r)-5-(7-hydroxy-1-keto-pyrimido[3,4-a]benzimidazol-2-yl)-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate
  • hbdcp
  • p-bq-dcp
  • pyrimido(1,6-a)benzimidazol-1(2h)-one, 2-(2-deoxy-3-o-phosphono-beta-d-erythro-pentofuranosyl)-7-hydroxy-
CAS Number(s)
  • 130882-58-5
InChIKey JJJAJFXQFVWTCD-OUCADQQQSA-N
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