6-Mercaptopurine monohydrate

C5H6N4OSCAS 6112-76-1170.19 g/mol

Open in Covalent MOL file
H2OSHNNHNN
Thiol

Properties

Molecular formula
C5H6N4OS
Molar mass
170.19 g/mol
Exact mass
170.0262 Da
Melting point
313–315 °C (decomposes)
logP
-0.18Crippen estimate
Polar surface area
86.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
6112-76-1
SMILES
O.Sc1ncnc2[nH]cnc12
InChIKey
WFFQYWAAEWLHJC-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2

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Names and synonyms

5 names
  • 6H-Purine-6-thione, 1,2,3,9-tetrahydro-, hydrate (1:1)
  • Purine-6-thiol, monohydrate
  • 6H-Purine-6-thione, 1,7-dihydro-, monohydrate
  • 9H-Purine-6-thiol hydrate
  • Xaluprine

Work with 6-Mercaptopurine monohydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

6-Mercaptopurine50-44-2Anhydrous

Similar compounds

3,9-Dihydro-1H-purine-2,6-dithione5437-25-250 % similar Hypoxanthine68-94-048 % similar 6-Thioxanthine2002-59-747 % similar 6-Hydrazinyl-9H-purine5404-86-446 % similar 6-Methoxy-9H-purine1074-89-144 % similar 6-Methylmercaptopurine50-66-844 % similar 6-Dimethylaminopurine938-55-644 % similar 2-Thioxanthine2487-40-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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