1,3-Dimethyl-7-(6-Oxo-1,6-Dihydro-3-Pyridazinyl)-3,7-Dihydro-1H-Purine-2,6-Dione

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Formula C11H10N6O3
IUPAC Name 1,3-dimethyl-7-(6-oxo-1h-pyridazin-3-yl)-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 274.236 g·mol−1
Heat of Formation -119.9 ± 16.7 kJ·mol−1
Dipole Moment 1.72 ± 1.08 D
Volume 290.01 Å 3
Surface Area 267.32 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy 1.56 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-7-(6-oxo-1h-pyridazin-3-yl)purine-2,6-dione
  • 6-(7-theophylline)-3(2h)-pyridazinone
  • 7-(6-keto-1h-pyridazin-3-yl)-1,3-dimethyl-xanthine
CAS Number(s)
  • 139026-57-6
InChIKey YSRWOOQKWUCFIP-UHFFFAOYSA-N
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