8-(Methylthio)Theophylline

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Properties Simple | Detailed

Formula C8H14N4O2S
IUPAC Name 1,3-dimethyl-8-methylsulfanyl-7h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 230.287 g·mol−1
Heat of Formation -190.5 ± 16.7 kJ·mol−1
Dipole Moment 3.64 ± 1.08 D
Volume 246.59 Å 3
Surface Area 236.78 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,3-dimethyl-8-(methylthio)-7h-purine-2,6-dione
  • 1,3-dimethyl-8-(methylthio)-7h-purine-2,6-quinone
  • 1,3-dimethyl-8-methylsulfanyl-7h-purine-2,6-dione
CAS Number(s)
  • 1784-71-0
InChIKey RLOPOZUJNIRHCF-UHFFFAOYSA-N
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