3-Ethyl-1-(6-Hydroxy-6-Methylheptyl)-7-Propyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C18H34N4O3
IUPAC Name 3-ethyl-1-(6-hydroxy-6-methyl-heptyl)-7-propyl-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 354.488 g·mol−1
Heat of Formation -622.5 ± 16.7 kJ·mol−1
Dipole Moment 2.25 ± 1.08 D
Volume 454.89 Å 3
Surface Area 401.42 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-purine-2,6-dione, 3-ethyl-3,7-dihydro-1-(6-hydroxy-6-methylheptyl)-7-propyl-
  • 3-ethyl-1-(6-hydroxy-6-methyl-heptyl)-7-propyl-purine-2,6-dione
  • 3-ethyl-1-(6-hydroxy-6-methyl-heptyl)-7-propyl-xanthine
  • 3-ethyl-1-(6-hydroxy-6-methylheptyl)-7-propylpurine-2,6-dione
  • 3-ethyl-1-(6-hydroxy-6-methylheptyl)-7-propylxanthine
CAS Number(s)
  • 134072-58-5
InChIKey ATHCWQQQOOHNJU-UHFFFAOYSA-N
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