7,7'-(1,4-Dioxo-1,4-Butanediyl)Bis(1,3-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione)

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Properties Simple | Detailed

Formula C18H18N8O6
IUPAC Name 7-[4-(1,3-dimethyl-2,6-dioxo-purin-9-ium-5-id-7-yl)-4-oxo-butanoyl]-1,3-dimethyl-purin-9-ium-5-ide-2,6-dione
Molecular Mass 442.386 g·mol−1
Heat of Formation -641.5 ± 16.7 kJ·mol−1
Dipole Moment 0.14 ± 1.08 D
Volume 470.1 Å 3
Surface Area 418.83 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy 1.75 ± eV
Point Group Symmetry Ci
Synonyms
  • 1h-purine-2,6-dione, 7,7'-(1,4-dioxo-1,4-butanediyl)bis(3,7-dihydro-1,3-dimethyl-
  • 7,7'-succinylditheophylline
  • 7-[4-(1,3-dimethyl-2,6-dioxo-7-purinyl)-1,4-dioxobutyl]-1,3-dimethylpurine-2,6-dione
  • 7-[4-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-4-oxo-butanoyl]-1,3-dimethyl-purine-2,6-dione
  • 7-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4-oxobutanoyl]-1,3-dimethylpurine-2,6-dione
  • 7-[4-(2,6-diketo-1,3-dimethyl-purin-7-yl)-4-keto-butanoyl]-1,3-dimethyl-xanthine
CAS Number(s)
  • 58447-18-0
InChIKey OMCYDEROGWIKOQ-UHFFFAOYSA-N
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