chempirical

6-Thioxanthine

C5H4N4OSCAS 2002-59-7168.17 g/mol

Open in Covalent MOL file
HONSHNNHN
PhenolThiol

Properties

Molecular formula
C5H4N4OS
Molar mass
168.17 g/mol
Exact mass
168.0106 Da
logP
0.35Crippen estimate
Polar surface area
74.7 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
0

Identifiers

CAS number
2002-59-7
SMILES
Oc1nc(S)c2nc[nH]c2n1
InChIKey
RJOXFJDOUQJOMQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 2H-Purin-2-one, 1,3,6,9-tetrahydro-6-thioxo-
  • Xanthine, 6-thio-
  • 2H-Purin-2-one, 1,3,6,7-tetrahydro-6-thioxo-
  • 1,3,6,9-Tetrahydro-6-thioxo-2H-purin-2-one
  • 2-Hydroxy-6-mercaptopurine
  • 6-Mercaptoxanthine
  • 2-Hydroxy-6-thiopurine
  • 3,6-Dihydro-6-thioxo-9H-purine-2(1H)-one
  • NSC 12160
  • 2-Hydroxy-6,7-dihydro-1H-purine-6-thione

Work with 6-Thioxanthine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,9-Dihydro-1H-purine-2,6-dithione5437-25-263 % similar Xanthine69-89-663 % similar 6-Mercaptopurine50-44-252 % similar 6-Mercaptopurine monohydrate6112-76-147 % similar Thioguanine154-42-741 % similar Hypoxanthine68-94-039 % similar 1-Methylxanthine6136-37-437 % similar N2-Acetylguanine19962-37-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,5,6,7-Tetrahydro-6-thioxo-4H-pyrazolo[3,4-D]pyrimidin-4-one24521-76-4 2-Thioxanthine2487-40-3

Elsewhere

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