8-Phenyltheophylline

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Properties Simple | Detailed

Formula C13H12N4O2
IUPAC Name 1,3-dimethyl-8-phenyl-7h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 256.260 g·mol−1
Heat of Formation -81.6 ± 16.7 kJ·mol−1
Dipole Moment 4.16 ± 1.08 D
Volume 288.06 Å 3
Surface Area 270.86 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy 2.01 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-8-phenyl-7h-purine-2,6-dione
  • 1,3-dimethyl-8-phenyl-7h-purine-2,6-quinone
  • 1,3-dimethyl-8-phenylxanthine
  • 1h-purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-phenyl-
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- (9ci)
  • oprea1_390706
  • pdsp1_000322
  • pdsp1_000327
  • pdsp2_000320
  • pdsp2_000325
  • theophylline, 8-phenyl-
CAS Number(s)
  • 961-45-5
InChIKey PJFMAVHETLRJHJ-UHFFFAOYSA-N
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