Theophylline, 8-Benzyl-7-(2-((2-Hydroxyethyl)Amino)Ethyl)-

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Properties Simple | Detailed

Formula C18H27N5O3
IUPAC Name 8-benzyl-7-[2-(2-hydroxyethylamino)ethyl]-1,3-dimethyl-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 361.439 g·mol−1
Heat of Formation -322.9 ± 16.7 kJ·mol−1
Dipole Moment 2.66 ± 1.08 D
Volume 428.06 Å 3
Surface Area 355.54 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-purine-2,6-dione, 3,7-dihydro-7-(2-((2-hydroxyethyl)amino)ethyl)-1,3-dimethyl-8-(phenylmethyl)-
  • 7-[2-(2-hydroxyethylamino)ethyl]-1,3-dimethyl-8-(phenylmethyl)purine-2,6-dione
  • 8-(benzyl)-7-[2-(2-hydroxyethylamino)ethyl]-1,3-dimethyl-xanthine
  • ac-85
CAS Number(s)
  • 80296-66-8
InChIKey BZBIGFTZTTYEMF-UHFFFAOYSA-N
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