Metabolite 6-Mercaptopurine
- Name
- 6-Mercaptopurine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 152.177
Monoisotopic: 152.015666838 - Chemical Formula
- C5H4N4S
- InChI Key
- GLVAUDGFNGKCSF-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
- IUPAC Name
- 6,7-dihydro-3H-purine-6-thione
- SMILES
- S=C1N=CNC2=C1NC=N2
- Reactions
- Azathioprine 6-Mercaptopurine
- 6-Mercaptopurine 6-thiouric acid
- 6-Mercaptopurine 6-methylmercaptopurine
- 6-Mercaptopurine 6-Thiosine 5'-monophosphate
- 6-Thiosine 5'-monophosphate 6-methylthiosine 5'-monophosphate
- 6-methylthiosine 5'-monophosphate 6-thioinosine triphosphate
- 6-thioinosine triphosphate 6-methylthioinosine triphosphate
- 6-methylthiosine 5'-monophosphate 6-thioinosine triphosphate
- 6-Thiosine 5'-monophosphate 6-thioxanthylic acid
- 6-thioxanthylic acid 6-thioguanine monophosphate
- 6-thioguanine monophosphate Thioguanine diphosphate
- Thioguanine diphosphate Thioguanine triphosphate
- 6-thioguanine monophosphate Thioguanine diphosphate
- 6-thioxanthylic acid 6-thioguanine monophosphate
- 6-Thiosine 5'-monophosphate 6-methylthiosine 5'-monophosphate
- Azathioprine 6-Mercaptopurine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 124.4511657 predictedDarkChem Lite v0.1.0 [M-H]- 124.7038657 predictedDarkChem Lite v0.1.0 [M-H]- 124.4924657 predictedDarkChem Lite v0.1.0 [M-H]- 122.87714 predictedDeepCCS 1.0 (2019) [M-H]- 124.4511657 predictedDarkChem Lite v0.1.0 [M-H]- 124.7038657 predictedDarkChem Lite v0.1.0 [M-H]- 124.4924657 predictedDarkChem Lite v0.1.0 [M-H]- 122.87714 predictedDeepCCS 1.0 (2019) [M+H]+ 125.6654657 predictedDarkChem Lite v0.1.0 [M+H]+ 125.5032657 predictedDarkChem Lite v0.1.0 [M+H]+ 125.6557657 predictedDarkChem Lite v0.1.0 [M+H]+ 125.015976 predictedDeepCCS 1.0 (2019) [M+H]+ 125.6654657 predictedDarkChem Lite v0.1.0 [M+H]+ 125.5032657 predictedDarkChem Lite v0.1.0 [M+H]+ 125.6557657 predictedDarkChem Lite v0.1.0 [M+H]+ 125.015976 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.1227657 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.1937657 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.0256657 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.70946 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.1227657 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.1937657 predictedDarkChem Lite v0.1.0 [M+Na]+ 125.0256657 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.70946 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015167
- KEGG Compound
- C02380
- ChemSpider
- 580869
- BindingDB
- 50423778
- ChEBI
- 50667
- ChEMBL
- CHEMBL1425
- ZINC
- ZINC000004658290
- PharmGKB
- PA450379
- PDBe Ligand
- PM6
- Wikipedia
- Mercaptopurine
- Predicted Properties
Property Value Source Water Solubility 0.735 mg/mL ALOGPS logP -0.13 ALOGPS logP -0.12 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 11.09 Chemaxon pKa (Strongest Basic) 2.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.07 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 43.6 m3·mol-1 Chemaxon Polarizability 14.04 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon