1-{2-Deoxy-3,5-O-[Phenyl(Phosphono)Methylene]-β-L-Threo-Pentofuranosyl}-5-Methyl-2,4(1H,3H)-Pyrimidinedione

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Properties Simple | Detailed

Formula C17H19N2O8P++
IUPAC Name [(2s,4as,6s,7as)-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
Molecular Mass 410.315 g·mol−1
Heat of Formation -1565.0 ± 16.7 kJ·mol−1
Dipole Moment 4.53 ± 1.08 D
Volume 433.81 Å 3
Surface Area 324.22 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy 2.59 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-1-[2'-deoxy-3',5'-o-(1-phosphono)benzylidene-b-d-threo-pentofuranosyl]thymine
  • [(2s,4as,6s,7as)-6-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
  • [(2s,4as,6s,7as)-6-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-phenyl-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
  • [(2s,4as,6s,7as)-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
  • dpb-t
InChIKey WTZFKHNHHRPQOU-WSMBLCCSSA-N
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