Mercaptopurine monohydrateProduct ingredient for Mercaptopurine
- Name
- Mercaptopurine monohydrate
- Drug Entry
- Mercaptopurine
An antimetabolite antineoplastic agent with immunosuppressant properties. It interferes with nucleic acid synthesis by inhibiting purine metabolism and is used, usually in combination with other drugs, in the treatment of or in remission maintenance programs for leukemia.
- Accession Number
- DBSALT001026
- Structure
Structure for Mercaptopurine monohydrate (DBSALT001026)
- Synonyms
- 1,7-dihydro-6H-purine-6-thione hydrate / 1,7-dihydro-6H-purine-6-thione monohydrate / 6-Mercaptopurine hydrate / 6-Mercaptopurine monohydrate / Mercaptopurine hydrate
- UNII
- E7WED276I5
- CAS Number
- 6112-76-1
- Weight
- Average: 170.19
Monoisotopic: 170.026232003 - Chemical Formula
- C5H6N4OS
- InChI Key
- 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
- IUPAC Name
- 6,7-dihydro-1H-purine-6-thione hydrate
- SMILES
- O.S=C1NC=NC2=C1NC=N2
- External Links
- KEGG Drug
- D00161
- ChemSpider
- 2006499
- ChEBI
- 31822
- ChEMBL
- CHEMBL1200751
- Predicted Properties
Property Value Source Water Solubility 0.734 mg/mL ALOGPS logP -0.19 ALOGPS logP 0.011 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 10.22 Chemaxon pKa (Strongest Basic) 0.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.07 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 44.04 m3·mol-1 Chemaxon Polarizability 13.95 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