6-(3-Deoxy-5-O-Phosphono-β-D-Erythro-Pentofuranosyl)-1,6-Dihydro-5H-[1,2,3]Triazolo[4,5-D]Pyrimidin-5-One

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Properties Simple | Detailed

Formula C9H12N5O7P
IUPAC Name [(2s,4r,5r)-4-hydroxy-5-(5-oxo-1h-triazolo[4,5-d]pyrimidin-6-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 333.195 g·mol−1
Heat of Formation -1163.1 ± 16.7 kJ·mol−1
Dipole Moment 10.61 ± 1.08 D
Volume 327.49 Å 3
Surface Area 277.06 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy 1.47 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(beta-d-2'-deoxyribofuranosyl)8-azapurin-2-one 5'-monophosphate
  • 2-deoxyribosyl-8-azapurine-2-one 5'-monophosphate
  • 5h-1,2,3-triazolo(4,5-d)pyrimidin-5-one, 6-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)-1,6-dihydro-
  • [(2s,4r,5r)-4-hydroxy-5-(5-keto-1h-triazolo[4,5-d]pyrimidin-6-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2s,4r,5r)-4-hydroxy-5-(5-oxo-1h-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl)oxolan-2-yl]methyl dihydrogen phosphate
  • [(2s,4r,5r)-4-hydroxy-5-(5-oxo-1h-triazolo[4,5-d]pyrimidin-6-yl)-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2s,4r,5r)-4-hydroxy-5-(5-oxo-1h-triazolo[4,5-d]pyrimidin-6-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • dapump
CAS Number(s)
  • 79821-52-6
InChIKey ASHLYQVDSXTRHD-CVTKMRTPSA-N
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