Theophylline, 7- (2-Hydroxyethyl)-

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Properties Simple | Detailed

Formula C9H12N4O3
IUPAC Name 7-(2-hydroxyethyl)-1,3-dimethyl-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 224.217 g·mol−1
Heat of Formation -383.6 ± 16.7 kJ·mol−1
Dipole Moment 2.42 ± 1.08 D
Volume 252.54 Å 3
Surface Area 234.56 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-7-(2-hydroxyethyl)xanthine
  • 1h-purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-
  • 1h-purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl- (9ci)
  • 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1h-purine-2,6-dione (9ci)
  • 7-(.beta.-hydroxyethyl)theophylline
  • 7-(2'-hydroxyethyl)theophylline
  • 7-(2-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
  • 7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione
  • 7-(2-hydroxyethyl)-1,3-dimethyl-xanthine
  • 7-(2-hydroxyethyl)-1,3-dimethylxanthine
  • 7-(2-hydroxyethyl)theophylline
  • 7-(beta-hydroxyethyl)theophylline
  • 7-(hydroxyethyl)theophylline
  • 7-hydroxyethyltheophylline
  • 7-theophyllineethanol
  • aethophyllinum
  • ascorphylline
  • bcbcmap01_000126
  • bio-phylline
  • bpbio1_000071
  • chemdiv2_005108
  • cordalin
  • corophyllin-n
  • dilaphyllin
  • etofillina [dcit]
  • etofylline
  • etofylline [ban:inn]
  • frekaphyllin
  • hydroxyethyl theophylline
  • hydroxyethyltheophylline
  • ot
  • oxphylline (amido)
  • oxyethyltheophylline
  • oxyetophyllinum
  • oxyphylline
  • oxytheonyl
  • phyllocormin n
  • sklerodormal
  • smp1_000162
  • soluphylline
  • theophylline, 7-(2-hydroxyethyl)-
CAS Number(s)
  • 519-37-9
InChIKey NWPRCRWQMGIBOT-UHFFFAOYSA-N
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