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

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Properties Simple | Detailed

Formula C7H10N4O4
IUPAC Name (2,6-dioxo-7,8-dihydropurine-4,5,8,9-tetraid-3-yl) acetate
Molecular Mass 214.179 g·mol−1
Heat of Formation -375.6 ± 16.7 kJ·mol−1
Dipole Moment 3.70 ± 1.08 D
Volume 214.53 Å 3
Surface Area 205.43 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy -1.43 ± eV
Point Group Symmetry C1
Synonyms
  • (2,6-dioxo-7h-purin-3-yl) acetate
  • (2,6-dioxo-7h-purin-3-yl) ethanoate
  • 1h-purine-2,6-dione, 3-(acetyloxy)-3,7-dihydro- (9ci)
  • 3-(acetyloxy-3,7-dihydro)-1h-purine-2,6-dione
  • 3-acetoxyxanthine
  • 3-hydroxyxanthine acetate
  • acetic acid (2,6-diketo-7h-purin-3-yl) ester
  • acetic acid (2,6-dioxo-7h-purin-3-yl) ester
  • xanthine, 3-acetoxy- (8ci)
  • xanthine, 3-hydroxy-, acetate
CAS Number(s)
  • 22052-01-3
InChIKey JFZOYDLNLQWKIZ-UHFFFAOYSA-N
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