1,3-Dimethyl-7-(~11~C)Methyl-8-[(E)-2-(3,4,5-Trimethoxyphenyl)Vinyl]-3,7-Dihydro-1H-Purine-2,6-Dione

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Formula C19H23N4O5
IUPAC Name 1,3,7-trimethyl-8-[(e)-2-(3,4,5-trimethoxyphenyl)vinyl]purin-9-ium-5-ide-2,6-dione
Molecular Mass 387.410 g·mol−1
Heat of Formation -507.6 ± 16.7 kJ·mol−1
Dipole Moment 3.64 ± 1.08 D
Volume 444.66 Å 3
Surface Area 403.66 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy 2.06 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3,7-tri(methyl)-8-[(e)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
  • 1,3,7-tri(methyl)-8-[(e)-2-(3,4,5-trimethoxyphenyl)vinyl]purine-2,6-dione
  • 1,3,7-tri(methyl)-8-[(e)-2-(3,4,5-trimethoxyphenyl)vinyl]xanthine
  • [11c]kf18446
  • [11c]tmsx
  • [7-methyl-11c]-(e)-8-(3,4,5-trimethoxystyryl)-1,3,7-trimethylxanthine
InChIKey KIAYWZXEAJWSGJ-NWHGENIKSA-N
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