1-(5-O-Phosphono-β-D-Arabinofuranosyl)-2,4(1H,3H)-Pyrimidinedione

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Formula C9H15N2O9P++
IUPAC Name [(2r,3s,4s,5r)-5-(2,4-dioxo-1h-pyrimidine-1,3-diium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 326.197 g·mol−1
Heat of Formation -1874.1 ± 16.7 kJ·mol−1
Dipole Moment 4.45 ± 1.08 D
Volume 318.57 Å 3
Surface Area 288.87 Å 2
HOMO Energy -10.13 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4s,5r)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4s,5r)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,4s,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4s,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChIKey DJJCXFVJDGTHFX-CCXZUQQUSA-N
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