1,9-Dimethylxanthine

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Properties Simple | Detailed

Formula C7H8N4O2
IUPAC Name 1,9-dimethyl-3,8-dihydropurine-4,5,7,8-tetraide-2,6-dione
Molecular Mass 180.164 g·mol−1
Heat of Formation -161.9 ± 16.7 kJ·mol−1
Dipole Moment 7.22 ± 1.08 D
Volume 198.3 Å 3
Surface Area 194.62 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy 2.68 ± eV
Point Group Symmetry C1
Synonyms
  • 1,9-dimethyl-3h-purine-2,6-dione
  • 1h-purine-2,6-dione, 3,9-dihydro-1,9-dimethyl-
  • 2,6-dihydroxy-1,9-dimethylpurine
  • 3,9-dihydro-1,9-dimethyl-1h-purine-2,6-dione
  • pdsp1_001042
  • pdsp2_001026
CAS Number(s)
  • 33073-01-7
InChIKey XKZALMBJTMJPFU-UHFFFAOYSA-N
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