7-Methylxanthine

Molecule SVG Image

Properties Simple | Detailed

Formula C6H6N4O2
IUPAC Name 7-methyl-3,8-dihydropurine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 166.137 g·mol−1
Heat of Formation -191.3 ± 16.7 kJ·mol−1
Dipole Moment 4.76 ± 1.08 D
Volume 177.2 Å 3
Surface Area 176.69 Å 2
HOMO Energy -9.42 ± 0.55 eV
LUMO Energy 2.28 ± eV
Point Group Symmetry Cs
Synonyms
  • 1h-purine-2,6-dione, 3,7-dihydro-7-methyl-
  • 1h-purine-2,6-dione, 3,7-dihydro-7-methyl- (9ci)
  • 1h-purine-2,6-dione, 3,7-dihydromethyl-
  • 2,6-dihydroxy-7-methylpurine
  • 3,7-dihydro-7-methyl-1h-purine-2,6-dione
  • 7-methyl-3,7-dihydro-1h-purine-2,6-dione
  • 7-methyl-3h-purine-2,6-dione
  • 7-methylxanthin
  • heteroxanthin
  • heteroxanthine
  • heteroxanthine (8ci)
  • methylxanthine
  • pdsp1_001040
  • pdsp2_001024
  • xanthine, 7-methyl-
CAS Number(s)
  • 552-62-5
  • 28109-92-4
InChIKey PFWLFWPASULGAN-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N