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

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Formula C9H12N4O2
IUPAC Name 1,3,7,8-tetramethylpurine-2,6-dione
Molecular Mass 208.217 g·mol−1
Heat of Formation -234.0 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 239.08 Å 3
Surface Area 225.95 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy 2.71 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,3,7,8-tetramethylxanthine
  • 1-methyl-caffeine
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl- (9ci)
  • 3,7-dihydro-1,3,7,8-tetramethyl-1h-purine-2,6-dione
  • 8-methylcaffeine
  • methylcaffeine
  • xanthine, 1,3,7,8-tetramethyl-
CAS Number(s)
  • 832-66-6
InChIKey LFHHOHMIVKIHMG-UHFFFAOYSA-N
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