3,7-Dimethylxanthine-1-Methanecarboxylic Acid

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Properties Simple | Detailed

Formula C9H14N4O4
IUPAC Name 2-(3,7-dimethyl-2,6-dioxo-8h-purine-4,5,8,9-tetraid-1-yl)acetic acid
Molecular Mass 242.232 g·mol−1
Heat of Formation -549.7 ± 16.7 kJ·mol−1
Dipole Moment 5.41 ± 1.08 D
Volume 257.42 Å 3
Surface Area 238.01 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • 1-theobromineacetic acid
  • 1h-purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-
  • 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1h-purine-1-acetic acid
  • 2-(2,6-diketo-3,7-dimethyl-purin-1-yl)acetic acid
  • 2-(3,7-dimethyl-2,6-dioxo-1-purinyl)acetic acid
  • 2-(3,7-dimethyl-2,6-dioxo-purin-1-yl)acetic acid
  • 2-(3,7-dimethyl-2,6-dioxo-purin-1-yl)ethanoic acid
  • 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
  • t5376866
InChIKey YCTSCXLOPJCPDH-UHFFFAOYSA-N
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