2-Mercapto-9H-Purin-6-Ol

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Properties Simple | Detailed

Formula C5H4N4OS
IUPAC Name 2-thioxo-7,8-dihydro-3h-purine-4,5,8,9-tetraid-6-one
Molecular Mass 168.176 g·mol−1
Heat of Formation 79.2 ± 16.7 kJ·mol−1
Dipole Moment 5.52 ± 1.08 D
Volume 173.18 Å 3
Surface Area 174.62 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy 1.83 ± eV
Point Group Symmetry Cs
Synonyms
  • 1,2,3,7-tetrahydro-2-thioxo-6h-purin-6-one
  • 2-mercapto-6-hydroxypurine
  • 2-sulfanylidene-3,7-dihydropurin-6-one
  • 2-thio-6-oxypurine
  • 2-thiohypoxanthine
  • 2-thioxanthane
  • 2-thioxanthene
  • 2-thioxanthine
  • 2-thioxo-1,2,3,9-tetrahydro-purin-6-one
  • 2-thioxo-3,7-dihydropurin-6-one
  • 6-hydroxy-2-mercaptopurine
  • 6-hydroxypurine-2-thiol
  • 6h-purin-6-one, 1,2,3,7-tetrahydro-2-thioxo-
  • xanthine, 2-thio-
  • xanthine, 2-thio- (8ci)
  • xanthine, 2-thio- (van) (8ci)
CAS Number(s)
  • 213696-55-0
  • 2487-40-3
  • 3240-64-0
  • 5167-21-5
  • 6050-40-4
  • 69-90-9
InChIKey XNHFAGRBSMMFKL-UHFFFAOYSA-N
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