3-Butyl-1-Methyl-3,7-Dihydro-1H-Purine-2,6-Dione

Molecule SVG Image

Properties Simple | Detailed

Formula C10H14N4O2
IUPAC Name 3-butyl-1-methyl-7h-purine-2,6-dione
Molecular Mass 222.244 g·mol−1
Heat of Formation -257.5 ± 16.7 kJ·mol−1
Dipole Moment 2.99 ± 1.08 D
Volume 262.0 Å 3
Surface Area 247.59 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy 2.41 ± eV
Point Group Symmetry C1
Synonyms
  • 1-methyl-3-butylxanthine
  • 1h-purine-2,6-dione, 3,7-dihydro-3-butyl-1-methyl-
  • 3,7-dihydro-3-butyl-1-methyl-1h-purine-2,6-dione
  • 3-butyl-1-methyl-7h-purine-2,6-dione
  • 3-butyl-1-methyl-7h-purine-2,6-quinone
  • sc 2764
  • xanthine, 3-butyl-1-methyl-
CAS Number(s)
  • 31542-48-0
InChIKey KYWKJKVQLGANBH-UHFFFAOYSA-N
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