Metabolite Methylmercaptopurine
- Name
- Methylmercaptopurine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 168.22
Monoisotopic: 168.046966966 - Chemical Formula
- C6H8N4S
- InChI Key
- HMHXQZMMKLMYTN-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H8N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3,6H,1H3,(H,7,8)(H,9,10)
- IUPAC Name
- 6-(methylsulfanyl)-6,7-dihydro-3H-purine
- SMILES
- CSC1N=CNC2=C1NC=N2
- Reactions
- Mercaptopurine Methylmercaptopurine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.115875 predictedDeepCCS 1.0 (2019) [M-H]- 127.115875 predictedDeepCCS 1.0 (2019) [M+H]+ 129.99416 predictedDeepCCS 1.0 (2019) [M+H]+ 129.99416 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.94539 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.94539 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.2 mg/mL ALOGPS logP -0.38 ALOGPS logP 0.54 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 13.27 Chemaxon pKa (Strongest Basic) 5.19 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 1 Chemaxon Refractivity 46.99 m3·mol-1 Chemaxon Polarizability 16.31 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