Theophylline

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Properties Simple | Detailed

Formula C7H9N4O2
IUPAC Name 1,3-dimethyl-7h-purin-9-ium-5-ide-2,6-dione
Molecular Mass 181.172 g·mol−1
Heat of Formation -183.7 ± 16.7 kJ·mol−1
Dipole Moment 2.93 ± 1.08 D
Volume 196.6 Å 3
Surface Area 191.89 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
  • 1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
  • 1,3-dimethyl-7h-purine-2,6-dione
  • 1,3-dimethyl-7h-purine-2,6-quinone
  • 1,3-dimethylxanthine
  • 1h-purine-2,6-dione
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
  • 2,6-dihydroxy-1,3-dimethylpurine
  • 3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione
  • 58-55-9 (anhydrous)
  • 5967-84-0 (monohydrate)
  • acet-theocin
  • aerolate
  • aerolate iii
  • armophylline
  • asmax
  • austyn
  • bcbcmap01_000071
  • bpbio1_000791
  • bpbio1_001041
  • bronchodid duracap
  • bronkodyl
  • bronkodyl sr
  • choledyl sa
  • constant-t
  • d00371
  • doraphyllin
  • duraphyl
  • dyspne-inhal
  • elixex
  • elixicon
  • elixophyllin
  • elixophyllin(e)
  • elixophylline
  • euphylong
  • gs 2591a
  • hylate
  • labophylline
  • lanophyllin
  • lasma
  • liquophylline
  • maphylline
  • medaphyllin
  • mudrane
  • nuelin
  • nuelin sa
  • optiphyllin
  • parkophyllin
  • pdsp1_001018
  • pdsp1_001234
  • pdsp2_001002
  • pdsp2_001218
  • pro-vent
  • pseudotheophylline
  • purine, 2,6(1h,3h)-dione, 1,3-dimethyl-
  • purine-2,6(1h,3h)-dione, 1,3-dimethyl-
  • quibron t/sr
  • quibron-t
  • respbid
  • sdccgmls-0066620.p001
  • slo-bid
  • slo-phyllin
  • smp1_000291
  • solosin
  • somophyllin-df
  • somophyllin-t
  • spophyllin retard
  • sustaire
  • synophylate
  • synophylate-l.a. cenules
  • teofyllamin
  • teolair
  • theal tablets
  • theo-11
  • theo-dur
  • theo-dur-sprinkle
  • theobid
  • theochron
  • theocin
  • theoclair-sr
  • theoclear 80
  • theoclear la
  • theocontin
  • theodur g
  • theofol
  • theograd
  • theokin
  • theolair
  • theolix
  • theophyl-225
  • theophyllin
  • theophylline (jp15)
  • theophylline anhydrous
  • theophylline solution
  • theophylline, anhydrous
  • theophylline-[8-3h]
  • theospan
  • theostat 80
  • theovent
  • uniphyl
  • uniphyllin
  • uniphyllin continus
  • x 115
  • xanthine, 1,3-dimethyl-
  • xantivent
CAS Number(s)
  • 58-55-9
  • 56645-32-0
  • 75448-53-2
  • 46157-00-0
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N
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