Acefylline

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Properties Simple | Detailed

Formula C9H14N4O4
IUPAC Name 2-(1,3-dimethyl-2,6-dioxo-8h-purine-4,5,8,9-tetraid-7-yl)acetic acid
Molecular Mass 242.232 g·mol−1
Heat of Formation -541.2 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 258.16 Å 3
Surface Area 239.33 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid
  • 1,3-dimethylxanthine-7-acetic acid
  • 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid
  • 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid
  • 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethanoic acid
  • 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
  • 2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetic acid
  • 2-(p-chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate
  • 7-(carboxymethyl)theophylline
  • 7-theophyllineacetic acid
  • 7-theophyllinessigsaeure
  • 7-theophyllinylacetic acid
  • 7-theophyllinylessigsaeure
  • 7h-purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
  • 7h-purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- (9ci)
  • acephylline
  • oprea1_398884
  • purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
  • theophyllin-7-ylacetic acid
  • theophylline-7-acetic acid
  • theophylline-acetic acid
  • theophyllineacetic acid
InChIKey HCYFGRCYSCXKNQ-UHFFFAOYSA-N
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