Methylxanthine

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Properties Simple | Detailed

Formula C6H6N4O2
IUPAC Name 1-methyl-3,7-dihydropurine-2,6-dione
Molecular Mass 166.137 g·mol−1
Heat of Formation -181.4 ± 16.7 kJ·mol−1
Dipole Moment 3.40 ± 1.08 D
Volume 175.22 Å 3
Surface Area 175.56 Å 2
HOMO Energy -9.50 ± 0.55 eV
LUMO Energy 2.23 ± eV
Point Group Symmetry C1
Synonyms
  • 1-methyl-3,7-dihydropurine-2,6-dione
  • 1-methyl-3,9-dihydro-purine-2,6-dione
  • 1-methyl-7h-xanthine
  • 1-methylxanthine
  • 1h-purine-2,6-dione, 3,7-dihydro-1-methyl-
  • 2,6-dihydroxy-1-methylpurine
  • 3,7-dihydro-1-methyl-1h-purine-2,6-dione
  • oprea1_807160
  • sdccgmls-0066848.p001
  • xanthine, 1-methyl-
CAS Number(s)
  • 6136-37-4
InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-N
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