8-Thioxo-3,7,8,9-Tetrahydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C5H6N4O2S
IUPAC Name 8-thioxo-7,9-dihydro-3h-purine-4,5-diide-2,6-dione
Molecular Mass 186.192 g·mol−1
Heat of Formation -158.6 ± 16.7 kJ·mol−1
Dipole Moment 3.44 ± 1.08 D
Volume 183.76 Å 3
Surface Area 184.86 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy 1.76 ± eV
Point Group Symmetry Cs
Synonyms
  • 8-thioxo-7,9-dihydro-3h-purine-2,6-dione
  • 8-thioxo-7,9-dihydro-3h-purine-2,6-quinone
CAS Number(s)
  • 2476-54-2
InChIKey KFQXXACDWBTCDT-UHFFFAOYSA-N
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