3-Acetoxy-1-Methyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C8H12N4O4
IUPAC Name (1-methyl-2,6-dioxo-7,8-dihydropurine-4,5,8,9-tetraid-3-yl) acetate
Molecular Mass 228.205 g·mol−1
Heat of Formation -376.8 ± 16.7 kJ·mol−1
Dipole Moment 2.90 ± 1.08 D
Volume 235.44 Å 3
Surface Area 221.3 Å 2
HOMO Energy -9.55 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • (1-methyl-2,6-dioxo-7h-purin-3-yl) acetate
  • (1-methyl-2,6-dioxo-7h-purin-3-yl) ethanoate
  • 1-methyl-3-acetoxyxanthine
  • 3-(acetyloxy)-3,7-dihydro-1-methyl-1h-purine-2,6-dione
  • acetic acid (1-methyl-2,6-dioxo-7h-purin-3-yl) ester
  • acetic acid (2,6-diketo-1-methyl-7h-purin-3-yl) ester
CAS Number(s)
  • 34618-14-9
InChIKey WTYAEKHBLPBAPE-UHFFFAOYSA-N
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