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

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Properties Simple | Detailed

Formula C7H8ClN4O2
IUPAC Name 8-chloro-1,3-dimethyl-7h-purin-9-ium-5-ide-2,6-dione
Molecular Mass 215.617 g·mol−1
Heat of Formation -187.9 ± 16.7 kJ·mol−1
Dipole Moment 1.78 ± 1.08 D
Volume 218.11 Å 3
Surface Area 211.99 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-8-chloroxanthine
  • 1h-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-
  • 1h-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl- (9ci)
  • 8-chloro-1,3-dimethyl-2,6(1h,3h)-purinedione
  • 8-chloro-1,3-dimethyl-7h-purine-2,6-quinone
  • 8-chloro-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione
  • 8-chlorotheophylline
  • af-407/34872033
  • h33
  • oprea1_038673
  • oprea1_741931
  • theophylline, 8-chloro-
CAS Number(s)
  • 85-18-7
InChIKey RYIGNEOBDRVTHA-UHFFFAOYSA-N
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