Theacrine

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Properties Simple | Detailed

Formula C9H12N4O3
IUPAC Name 1,3,7,9-tetramethylpurine-4,5-diide-2,6,8-trione
Molecular Mass 224.217 g·mol−1
Heat of Formation -410.6 ± 16.7 kJ·mol−1
Dipole Moment 3.32 ± 1.08 D
Volume 249.36 Å 3
Surface Area 230.72 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy 2.62 ± eV
Point Group Symmetry Cs
CAS Number(s)
  • 2309-49-1
InChIKey QGDOQULISIQFHQ-UHFFFAOYSA-N
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