1-(2-Deoxy-2-Methyl-β-D-Arabinofuranosyl)-5-Ethynyl-2,4(1H,3H)-Pyrimidinedione

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Properties Simple | Detailed

Formula C12H14N2O5++
IUPAC Name 5-ethynyl-1-[(2r,3s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]pyrimidin-1-ium-5-ide-2,4-dione
Molecular Mass 266.250 g·mol−1
Heat of Formation -646.0 ± 16.7 kJ·mol−1
Dipole Moment 4.63 ± 1.08 D
Volume 298.43 Å 3
Surface Area 262.41 Å 2
HOMO Energy -9.47 ± 0.55 eV
LUMO Energy 2.12 ± eV
Point Group Symmetry C1
Synonyms
  • 5-ethynyl-1-[(2r,3s,4s,5r)-4-hydroxy-3-methyl-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
  • 5-ethynyl-1-[(2r,3s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-3-methyl-2-tetrahydrofuranyl]pyrimidine-2,4-dione
  • 5-ethynyl-1-[(2r,3s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-3-methyl-oxolan-2-yl]pyrimidine-2,4-dione
  • 5-ethynyl-1-[(2r,3s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
InChIKey HBALXYGFMJGYHQ-GTQWGBSQSA-N
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