7-(1,3-Dithiolan-2-Ylmethyl)-1,3-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C11H14N4O2S2
IUPAC Name 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione
Molecular Mass 298.384 g·mol−1
Heat of Formation -157.4 ± 16.7 kJ·mol−1
Dipole Moment 4.88 ± 1.08 D
Volume 326.0 Å 3
Surface Area 285.52 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy 2.36 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-
  • 1h-purine-2,6-dione, 7-(1,3-dithiolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-
  • 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1h-purine-2,6-dione
  • 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione
  • 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethyl-xanthine
  • 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
  • 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylxanthine
  • 7-(1,3-dithiolan-2-ylmethyl)theophylline
  • abc 99
  • nestifylline
CAS Number(s)
  • 116763-36-1
InChIKey HIQUBRAKVZRBRW-UHFFFAOYSA-N
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