8-Cyclopentyl-1,3-Dimethylxanthine

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Properties Simple | Detailed

Formula C12H16N4O2
IUPAC Name 8-cyclopentyl-1,3-dimethyl-7h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 248.281 g·mol−1
Heat of Formation -258.4 ± 16.7 kJ·mol−1
Dipole Moment 4.14 ± 1.08 D
Volume 289.31 Å 3
Surface Area 271.41 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy 2.57 ± eV
Point Group Symmetry Cs
Synonyms
  • 1h-purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl-
  • 1h-purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl- (9ci)
  • 8-cyclopentyl theophylline
  • 8-cyclopentyl-1,3-dimethyl-7h-purine-2,6-dione
  • 8-cyclopentyl-1,3-dimethyl-7h-purine-2,6-quinone
  • 8-cyclopentyltheophylline
  • cyclopentyltheophylline
  • mol pharmacol 29: 331 (1986)
  • pdsp1_000994
  • pdsp2_000978
  • theophylline, 8-cyclopentyl-
  • xanthine, 8-cyclopentyl-1,3-dimethyl-
CAS Number(s)
  • 35873-49-5
InChIKey SCVHFRLUNIOSGI-UHFFFAOYSA-N
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