1-(5-Hydroxy-5-Methylhexyl)-3-Methyl-7-Propyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Formula C16H26N4O3
IUPAC Name 1-(5-hydroxy-5-methyl-hexyl)-3-methyl-7-propyl-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 322.403 g·mol−1
Heat of Formation -572.7 ± 16.7 kJ·mol−1
Dipole Moment 3.69 ± 1.08 D
Volume 408.51 Å 3
Surface Area 364.53 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 2.55 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(5-hydroxy-5-methyl)hexyl-3-methyl-7-propylxanthine
  • 1-(5-hydroxy-5-methyl-hexyl)-3-methyl-7-propyl-purine-2,6-dione
  • 1-(5-hydroxy-5-methyl-hexyl)-3-methyl-7-propyl-xanthine
  • 1-(5-hydroxy-5-methylhexyl)-3-methyl-7-propylpurine-2,6-dione
  • 1h-purine-2,6-dione, 3,7-dihydro-1-(5-hydroxy-5-methylhexyl)-3-methyl-7-propyl-
  • a 80 2715
  • a 802715
  • a-802715
CAS Number(s)
  • 107767-58-8
InChIKey SBKAARSDXHSHSM-UHFFFAOYSA-N
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