1,3-Dimethyl-6-Thioxo-1,3,6,7-Tetrahydro-2H-Purin-2-One

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Formula C7H12N4OS
IUPAC Name 1,3-dimethyl-6-thioxo-7,8-dihydropurine-4,5,8,9-tetraid-2-one
Molecular Mass 200.261 g·mol−1
Heat of Formation 68.5 ± 16.7 kJ·mol−1
Dipole Moment 2.63 ± 1.08 D
Volume 212.89 Å 3
Surface Area 203.39 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -1.34 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,3-dimethyl-6-sulfanylidene-7h-purin-2-one
  • 1,3-dimethyl-6-thioxo-7h-purin-2-one
  • 2h-purin-2-one, 1,3,6,7-tetrahydro-1,3-dimethyl-6-thioxo-
  • 6-thiotheophylline
CAS Number(s)
  • 2398-70-1
InChIKey FDDCBLYAEALGPZ-UHFFFAOYSA-N
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