RefMet Compound Details

MW structure43275 (View MW Metabolite Database details)
RefMet nameMercaptopurine
Systematic name6,7-dihydro-3H-purine-6-thione
SMILESSc1ncnc2nc[nH]c12   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass152.015667 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC5H4N4SView other entries in RefMet with this formula
InChIInChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyGLVAUDGFNGKCSF-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassNucleic acids
Main ClassPurines
Sub ClassOther purines
Pubchem CID667490
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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