4-Thioxo-1,2,4,5-Tetrahydro-6H-Pyrazolo[3,4-D]Pyrimidin-6-One

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Properties Simple | Detailed

Formula C5H9N4OS+
IUPAC Name 4-thioxo-2,3-dihydro-1h-pyrazolo[3,4-d]pyrimidine-3,3a,7,7a-tetraid-6-one
Molecular Mass 173.216 g·mol−1
Heat of Formation 205.8 ± 16.7 kJ·mol−1
Dipole Moment 7.51 ± 1.08 D
Volume 171.44 Å 3
Surface Area 173.45 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -2.29 ± eV
Point Group Symmetry C1
Synonyms
  • 1,4,5,7-tetrahydro-4-thioxo-6h-pyrazolo(3,4-d)pyrimidin-6-one
  • 4-hydroxy-6-mercaptopyrazolo(3,4-d)pyrimidine
  • 4-mercapto-1h-pyrazolo[3,4-d]pyrimidin-6-ol
  • 4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-one
  • 4-thio-6-hydroxypyrazolo(3,4-d)pyrimidine
  • 4-thioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-one
  • 6h-pyrazolo(3,4-d)pyrimidin-6-one, 1,4,5,7-tetrahydro-4-thioxo-
  • oxithiopurinol
CAS Number(s)
  • 132786-97-1
  • 5334-33-8
InChIKey KDAAPQIIYTZQEZ-UHFFFAOYSA-N
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