1-(2-Deoxy-α-D-Erythro-Pentofuranosyl)-5-Methyl-3-[(1E)-3-Oxo-1-Propen-1-Yl]-2,4(1H,3H)-Pyrimidinedione

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Properties Simple | Detailed

Formula C13H16N2O6
IUPAC Name (e)-3-[3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]prop-2-enal
Molecular Mass 296.276 g·mol−1
Heat of Formation -932.7 ± 16.7 kJ·mol−1
Dipole Moment 6.46 ± 1.08 D
Volume 333.71 Å 3
Surface Area 305.83 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-[3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-methyl-2,6-dioxo-1-pyrimidinyl]prop-2-enal
  • (e)-3-[3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]prop-2-enal
  • (e)-3-[3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]prop-2-enal
  • (e)-3-[3-[(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]prop-2-enal
  • (e)-3-[3-[(2s,4s,5r)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-2,6-diketo-5-methyl-pyrimidin-1-yl]acrolein
  • 3-(3-oxoprop-2-enyl)thymidine
  • 3-(3-oxopropenyl)thymidine
  • thymidine, 3-(3-oxo-1-propenyl)-
CAS Number(s)
  • 90029-85-9
InChIKey KZCPJWRRJRMRMW-OYSAUNLESA-N
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