Basic information
- CAS
50-66-8- Standard SMILES
CSc1ncnc2nc[nH]c12- InChIKey
UIJIQXGRFSPYQW-UHFFFAOYSA-N- Molecular formula
- C6H6N4S
- Average molar mass
- 166.21 g/mol
- Monoisotopic mass
- 166.03131719
Overview
6-methylthiopurine is a thiopurine that is 9H-purine substituted by a methylsulfanyl group at position 6.
Names & identifiers
- Preferred name
- 6-Methylmercaptopurine
- IUPAC
- 6-methylsulfanyl-7H-purine
- English name
- 6-(Methylthio)purine
- Molecular formula
- C6H6N4S
- Molecular weight
- 166.2
Names & synonyms
6-Methylmercaptopurine6-(Methylthio)purine50-66-86-Methylthiopurine6-(methylsulfanyl)-9H-purineThiopurine S-methylether6V404DV25ONSC-20105CHEBI:282796-[Methylthio]purineRefChem:914047200-057-3
Show more names
Sq 8343Sq 8,343NSC 201056-(methylthio)-purin6-Methylthio-1H-purine6-Methylthio-7H-purine6-(methylthio)-1h-purin
methylmercaptopurine6-methylsulfanyl-7H-purine6-(Methylthio)-9H-purine1H-Purine, 6-(methylthio)-6-Methyl MPPURINE, 6-(METHYLTHIO)-S-Methyl-6-mercaptopurine6-(methylthio)-7h-purine
Database identifiers
- CAS
50-66-8- PubChem CID
- 5778
- DTXSID
DTXSID50901654- ChEMBL
CHEMBL1178- ChEBI
CHEBI:28279- UNII
- 6V404DV25O
- EC Number
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Azathioprine
LogP0.57
Collision Cross Section
145.1 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
128 Ų [M-H]-
Physicochemical properties
- Melting point
- 219 · 219-223 °C
- Boiling point
- 267.6 · 267.6±50.0 °C(Predicted)
- Density
- 1.38 · 1.380 (estimate)
- refractive index
- 1.5605 · 1.5605 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 8.28 · 8.28±0.20(Predicted)
- form
- Powder
- color
- White
- Water Solubility
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- rtecs
- UO8976000
- hs_code
- 29335995
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Metabolite PathwaysAzathioprine Action Pathway
Applications
UsesMetabolite of 6-Mercaptopurine, an immunosuppressive drug used to treat leukemia.
Uses6-(Methylthio)purine is an immunosuppressive drug used to treat leukemia.
Upstream & downstream products
Downstream products
Suppliers74 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
1 records
Compound notes
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