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

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Properties Simple | Detailed

Formula C13H12N4O2
IUPAC Name 1,8-dimethyl-3-phenyl-7h-purine-2,6-dione
Molecular Mass 256.260 g·mol−1
Heat of Formation 1851.7 ± 16.7 kJ·mol−1
Dipole Moment 3.32 ± 1.08 D
Volume 275.83 Å 3
Surface Area 256.47 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.73 ± eV
Point Group Symmetry C1
Synonyms
  • 1,8-dimethyl-3-phenyl-7h-purine-2,6-dione
  • 1,8-dimethyl-3-phenyl-7h-purine-2,6-quinone
  • 1,8-dimethyl-3-phenylxanthine
  • 1h-purine-2,6-dione, 3,7-dihydro-1,8-dimethyl-3-phenyl-
  • d 4026
  • d-4026
  • xanthine, 1,8-dimethyl-3-phenyl-
CAS Number(s)
  • 72702-76-2
InChIKey IUBYSRVXJPSEMI-UHFFFAOYSA-N
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