3,7-Dimethyl-1-(~14~C)Methyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C8H11N4O2
IUPAC Name 1,3,7-trimethylpurin-9-ium-5-ide-2,6-dione
Molecular Mass 195.199 g·mol−1
Heat of Formation -194.8 ± 16.7 kJ·mol−1
Dipole Moment 3.67 ± 1.08 D
Volume 217.1 Å 3
Surface Area 207.99 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy 2.54 ± eV
Point Group Symmetry C1
Synonyms
  • (14-c)caffeine
  • 1-methylcaffeine
  • 1h-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(methyl-14c)-
  • caffeine-1-methyl-14c
CAS Number(s)
  • 77196-81-7
InChIKey RYYVLZVUVIJVGH-YZRHJBSPSA-N
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