1,3,8-Trimethyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Formula C8H10N4O2
IUPAC Name 1,3,8-trimethyl-7h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 194.191 g·mol−1
Heat of Formation -226.8 ± 16.7 kJ·mol−1
Dipole Moment 4.09 ± 1.08 D
Volume 217.11 Å 3
Surface Area 211.73 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy 2.54 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,3,8-trimethyl-2,6-dioxopurine
  • 1,3,8-trimethyl-7h-purine-2,6-dione
  • 1,3,8-trimethyl-7h-purine-2,6-quinone
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3,8-trimethyl-
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3,8-trimethyl- (9ci)
  • 3,7-dihydro-1,3,8-trimethyl-1h-purine-2,6-dione
  • 8-methyltheophylline
  • theophylline, 8-methyl-
  • xanthine, 1,3,8-trimethyl-
  • xanthine, 1,3,8-trimethyl- (8ci)
CAS Number(s)
  • 830-65-9
InChIKey WZBKGWBHAPBSBF-UHFFFAOYSA-N
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