chempirical

3,9-Dihydro-1H-purine-2,6-dithione

C5H4N4S2CAS 5437-25-2184.24 g/mol

Open in Covalent MOL file
HSNSHNNHN
Thiol

Properties

Molecular formula
C5H4N4S2
Molar mass
184.24 g/mol
Exact mass
183.9877 Da
logP
0.93Crippen estimate
Polar surface area
54.5 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
0

Identifiers

CAS number
5437-25-2
SMILES
Sc1nc(S)c2nc[nH]c2n1
InChIKey
VQPMXSMUUILNFZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/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

12 names
  • 1H-Purine-2,6-dithione, 3,9-dihydro-
  • Xanthine, dithio-
  • 1H-Purine-2,6-dithione, 3,7-dihydro-
  • Purine-2,6-dithiol
  • 2,6-Dimercaptopurine
  • 2,6-Dithiopurine
  • Dithioxanthine
  • 2,6-Dithioxanthine
  • 2,6-Dithioxo-1,2,3,6-tetrahydro-9H-purine
  • NSC 15989
  • NSC 685799
  • 3,7-Dihydropurine-2,6-dithione

Work with 3,9-Dihydro-1H-purine-2,6-dithione

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

6-Thioxanthine2002-59-763 % similar 2-Thioxanthine2487-40-363 % similar 6-Mercaptopurine50-44-255 % similar 6-Mercaptopurine monohydrate6112-76-150 % similar Thioguanine154-42-743 % similar Xanthine69-89-639 % similar Hypoxanthine68-94-033 % similar 1-Methylxanthine6136-37-433 % similar

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

Elsewhere

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