7-(B-3'-Picolylaminoethyl)Theophylline

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Properties Simple | Detailed

Formula C15H18N6O2
IUPAC Name 1,3-dimethyl-7-[2-(3-pyridylmethylamino)ethyl]purine-2,6-dione
Molecular Mass 314.342 g·mol−1
Heat of Formation -42.9 ± 16.7 kJ·mol−1
Dipole Moment 2.06 ± 1.08 D
Volume 369.04 Å 3
Surface Area 337.13 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-7-[2-(3-pyridylmethylamino)ethyl]purine-2,6-dione
  • 1,3-dimethyl-7-[2-(3-pyridylmethylamino)ethyl]xanthine
  • 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione
  • 3,7-dihydro-1,3-dimethyl-7-(2-((3-pyridinylmethyl)amino)ethyl)-1h-purine-2,6-dione
  • 7-(2-((3-pyridylmethyl)amino)ethyl)theophylline
  • 7-(beta-3'-picolylaminoethyl)theophylline
  • pimefyllin
  • pimefylline
  • pimephylline
CAS Number(s)
  • 10001-43-1
InChIKey CDHVRXOLGDSJGX-UHFFFAOYSA-N
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