7-(Ethoxymethyl)-1-(5-Hydroxy-5-Methylhexyl)-3-Methylxanthine

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Properties Simple | Detailed

Formula C16H30N4O4
IUPAC Name 7-(ethoxymethyl)-1-(5-hydroxy-5-methyl-hexyl)-3-methyl-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 342.434 g·mol−1
Heat of Formation -725.9 ± 16.7 kJ·mol−1
Dipole Moment 3.73 ± 1.08 D
Volume 422.67 Å 3
Surface Area 358.89 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy 2.39 ± eV
Point Group Symmetry C1
Synonyms
  • 7-(ethoxymethyl)-1-(5-hydroxy-5-methyl-hexyl)-3-methyl-purine-2,6-dione
  • 7-(ethoxymethyl)-1-(5-hydroxy-5-methyl-hexyl)-3-methyl-xanthine
  • 7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione
  • torbafilina [spanish]
  • torbafylline
  • torbafyllinum [latin]
CAS Number(s)
  • 105102-21-4
InChIKey QSXXLDDWVCEBFP-UHFFFAOYSA-N
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