1-(3-O-Acetyl-2-Deoxy-β-D-Erythro-Pentofuranosyl)-5-Methyl-4-Thioxo-3,4-Dihydro-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C12H16N2O5S++
IUPAC Name [(2r,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2-oxo-4-thioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] acetate
Molecular Mass 300.331 g·mol−1
Heat of Formation -840.1 ± 16.7 kJ·mol−1
Dipole Moment 8.06 ± 1.08 D
Volume 336.35 Å 3
Surface Area 298.79 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-o-acetyl-4-thiothymidine
  • [(2r,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2-oxo-4-sulfanylidene-pyrimidin-1-yl)oxolan-3-yl] ethanoate
  • [(2r,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] acetate
  • [(2r,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2-oxo-4-thioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] acetate
  • acetic acid [(2r,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2-oxo-4-thioxo-1-pyrimidinyl)-3-tetrahydrofuranyl] ester
  • acetic acid [(2r,3s,5r)-5-(2-keto-5-methyl-4-thioxo-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] ester
  • thymidine, 4-thio-, 3'-acetate
CAS Number(s)
  • 20188-76-5
InChIKey XSSUNUAHRITHBI-IVZWLZJFSA-N
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