8-Methoxy-1,3,7-Trimethyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C9H12N4O3
IUPAC Name 8-methoxy-1,3,7-trimethyl-purine-2,6-dione
Molecular Mass 224.217 g·mol−1
Heat of Formation -347.2 ± 16.7 kJ·mol−1
Dipole Moment 4.28 ± 1.08 D
Volume 250.0 Å 3
Surface Area 237.4 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy 2.78 ± eV
Point Group Symmetry Cs
Synonyms
  • 1h-purine-2,6-dione, 3,7-dihydro-8-methoxy-1,3,7-trimethyl-
  • 1h-purine-2,6-dione, 3,7-dihydro-8-methoxy-1,3,7-trimethyl- (9ci)
  • 8-methoxy-1,3,7-trimethyl-purine-2,6-dione
  • 8-methoxy-1,3,7-trimethyl-xanthine
  • 8-methoxy-1,3,7-trimethylpurine-2,6-dione
  • 8-methoxy-1,3,7-trimethylxanthine
  • 8-methoxycaffeine
  • methoxycaffeine
CAS Number(s)
  • 569-34-6
InChIKey ATPSJRIIRXKPER-UHFFFAOYSA-N
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