1-(2-Deoxy-5-O-Phosphono-β-D-Erythro-Pentofuranosyl)-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C9H13N2O7P
IUPAC Name [(2r,3s,5r)-3-hydroxy-5-(2-oxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 292.182 g·mol−1
Heat of Formation -1457.9 ± 16.7 kJ·mol−1
Dipole Moment 5.54 ± 1.08 D
Volume 302.29 Å 3
Surface Area 262.64 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(2-deoxy-5-o-phosphono-beta-d-erythro-pentofuranosyl)pyrimidin-2(1h)-one
  • 1-(2-deoxy-5-o-phosphono-beta-d-ribosyl)pyrimidin-2(1h)-one
  • 2'-deoxyzebularine 5'-phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(2-ketopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(2-oxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,5r)-3-hydroxy-5-(2-oxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChIKey KOQACCDGALTLCX-XLPZGREQSA-N
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