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

Molecule SVG Image

Properties Simple | Detailed

Formula C9H13N5O7P
IUPAC Name [(2s,4r,5r)-4-hydroxy-5-(5-oxo-1h-triazolo[4,5-d]pyrimidin-6-yl)oxolan-2-yl]methyl dihydrogen phosphate
Molecular Mass 334.203 g·mol−1
Heat of Formation -1162.2 ± 16.7 kJ·mol−1
Dipole Moment 10.97 ± 1.08 D
Volume 329.55 Å 3
Surface Area 277.52 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -1.52 ± 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
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements P C H O N