Pentifylline

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Properties Simple | Detailed

Formula C13H20N4O2
IUPAC Name 1-hexyl-3,7-dimethyl-purine-2,6-dione
Molecular Mass 264.323 g·mol−1
Heat of Formation -307.5 ± 16.7 kJ·mol−1
Dipole Moment 3.60 ± 1.08 D
Volume 328.71 Å 3
Surface Area 305.42 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • 1-hexyl-3,7-dimethyl-purine-2,6-dione
  • 1-hexyl-3,7-dimethyl-xanthine
  • 1-hexyl-3,7-dimethylpurine-2,6-dione
  • 1-hexyl-3,7-dimethylxanthine
  • 1-hexyltheobromine
  • 1h-purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl-
  • 1h-purine-2,6-dione, 3,7-dihydro-1-hexyl-3,7-dimethyl-
  • 3,7-dimethyl-1-hexyl-1h,3h-purin-2,6-dione
  • cosadon
  • cosaldon
  • hexyltheobromine
  • pentifyllin
  • pentifylline [ban:dcf:inn]
  • sk 7
  • sk 7 (pharmaceutical)
  • theobromine, 1-hexyl-
CAS Number(s)
  • 1028-33-7
InChIKey MRWQRJMESRRJJB-UHFFFAOYSA-N
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