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

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Properties Simple | Detailed

Formula C10H18N4O2
IUPAC Name 3-butyl-1-methyl-7,8-dihydropurine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 226.276 g·mol−1
Heat of Formation -257.4 ± 16.7 kJ·mol−1
Dipole Moment 2.92 ± 1.08 D
Volume 262.04 Å 3
Surface Area 247.54 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -0.59 ± 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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