1,3-Dimethyl-7-[2-(Methylsulfanyl)Ethyl]-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C10H14N4O2S
IUPAC Name 1,3-dimethyl-7-(2-methylsulfanylethyl)purine-2,6-dione
Molecular Mass 254.309 g·mol−1
Heat of Formation -205.7 ± 16.7 kJ·mol−1
Dipole Moment 1.69 ± 1.08 D
Volume 290.57 Å 3
Surface Area 262.4 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-dimethyl-7-[2-(methylthio)ethyl]purine-2,6-dione
  • 1,3-dimethyl-7-[2-(methylthio)ethyl]xanthine
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-(methylthio)ethyl)- (9ci)
  • 7-(beta-methylthioethyl)theophylline
  • metet
  • theophylline, 7-(2-(methylthio)ethyl)-
  • z112209850
CAS Number(s)
  • 3736-05-8
InChIKey JRAVCFJEITZUQS-UHFFFAOYSA-N
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