7-Isobutyl-1,3-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C11H20N4O2
IUPAC Name 7-isobutyl-1,3-dimethyl-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 240.302 g·mol−1
Heat of Formation -270.8 ± 16.7 kJ·mol−1
Dipole Moment 3.80 ± 1.08 D
Volume 281.85 Å 3
Surface Area 251.63 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -0.39 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-7-isobutyl-xanthine
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-methylpropyl)-
  • 3,7-dihydro-1,3-dimethyl-7-(2-methylpropyl)-1h-purine-2,6-dione
  • 7-isobutyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
  • 7-isobutyl-1,3-dimethyl-purine-2,6-dione
  • 7-isobutyl-1,3-dimethyl-xanthine
  • 7-isobutyl-1,3-dimethylpurine-2,6-dione
  • 7-isobutyltheophylline
  • bas 01547070
  • isbufylline
  • oprea1_221483
  • oprea1_385138
  • stock1s-80313
  • te-06
  • theophylline, 7-isobutyl-
CAS Number(s)
  • 90162-60-0
InChIKey WHUWQSQEVISUMC-UHFFFAOYSA-N
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