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

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Properties Simple | Detailed

Formula C8H10N4OS
IUPAC Name 1,3,7-trimethyl-6-thioxo-8h-purine-4,5,8,9-tetraid-2-one
Molecular Mass 210.256 g·mol−1
Heat of Formation 63.9 ± 16.7 kJ·mol−1
Dipole Moment 3.13 ± 1.08 D
Volume 234.11 Å 3
Surface Area 217.8 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy 1.78 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,3,7-trimethyl-6-sulfanylidene-purin-2-one
  • 1,3,7-trimethyl-6-sulfanylidenepurin-2-one
  • 1,3,7-trimethyl-6-thioxo-2-purinone
  • 1,3,7-trimethyl-6-thioxo-purin-2-one
  • 2h-purin-2-one, 1,3,6,7-tetrahydro-1,3,7-trimethyl-6-thioxo-
  • 6-thiocaffeine
  • caffeine, 6-thio-
  • m & b 6227
CAS Number(s)
  • 13182-58-6
InChIKey PYUDRFSIKNBDQS-UHFFFAOYSA-N
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