Metabolite 4-desmethyltrimetazidine O-sulphate
- Name
- 4-desmethyltrimetazidine O-sulphate
- Description
- Not Available
- Structure
Structure for 4-desmethyltrimetazidine O-sulphate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 331.36
Monoisotopic: 331.096931094 - Chemical Formula
- C13H19N2O6S
- InChI Key
- QQKMZIOWFWBHLP-UHFFFAOYSA-M
- InChI
- InChI=1S/C13H20N2O6S/c1-19-12-10(9-15-7-5-14-6-8-15)3-4-11(13(12)20-2)21-22(16,17)18/h3-4,14H,5-9H2,1-2H3,(H,16,17,18)/p-1
- IUPAC Name
- 2,3-dimethoxy-4-[(piperazin-1-yl)methyl]phenyl sulfate
- SMILES
- COC1=C(CN2CCNCC2)C=CC(OS([O-])(=O)=O)=C1OC
- Reactions
- Trimetazidine 2-desmethyltrimetazidine, 3-desmethyltrimetazidine, and 4-desmethyltrimetazidine
- 2-desmethyltrimetazidine 2-desmethyltrimetazidine O-sulphate
- 2-desmethyltrimetazidine 2-desmethyltrimetazidine O-glucuronide
- 3-desmethyltrimetazidine 3-desmethyltrimetazidine O-sulphate
- 3-desmethyltrimetazidine 3-desmethyltrimetazidine O-glucuronide
- 4-desmethyltrimetazidine 4-desmethyltrimetazidine O-sulphate
- 4-desmethyltrimetazidine 4-desmethyltrimetazidine O-glucuronide
- Trimetazidine 2-desmethyltrimetazidine, 3-desmethyltrimetazidine, and 4-desmethyltrimetazidine
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.52403 predictedDeepCCS 1.0 (2019) [M+H]+ 176.9764 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.18228 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.19 mg/mL ALOGPS logP -0.33 ALOGPS logP -0.94 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) -2.2 Chemaxon pKa (Strongest Basic) 9.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 100.16 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 79.13 m3·mol-1 Chemaxon Polarizability 32.21 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