4-(3,7-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-1-Yl)Butanoic Acid

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Formula C11H14N4O4
IUPAC Name 4-(3,7-dimethyl-2,6-dioxo-8h-purine-4,5,8,9-tetraid-1-yl)butanoic acid
Molecular Mass 266.253 g·mol−1
Heat of Formation -613.3 ± 16.7 kJ·mol−1
Dipole Moment 3.89 ± 1.08 D
Volume 302.07 Å 3
Surface Area 279.45 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(3'-carboxypropyl)-3,7-dimethylxanthine
  • 1h-purine-1-butanoic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-
  • 4-(2,6-diketo-3,7-dimethyl-purin-1-yl)butyric acid
  • 4-(3,7-dimethyl-2,6-dioxo-1-purinyl)butanoic acid
  • 4-(3,7-dimethyl-2,6-dioxo-purin-1-yl)butanoic acid
  • 4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoic acid
  • cp dmx ii
CAS Number(s)
  • 6493-07-8
InChIKey WKASGTGXOGALBG-UHFFFAOYSA-N
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