Metabolite 4-desmethyltrimetazidine O-glucuronide
- Name
- 4-desmethyltrimetazidine O-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 428.438
Monoisotopic: 428.17948049 - Chemical Formula
- C19H28N2O9
- InChI Key
- VOQCVKQPBAWEMQ-PISFYYSOSA-N
- InChI
- InChI=1S/C19H28N2O9/c1-27-15-10(9-21-7-5-20-6-8-21)3-4-11(16(15)28-2)29-19-14(24)12(22)13(23)17(30-19)18(25)26/h3-4,12-14,17,19-20,22-24H,5-9H2,1-2H3,(H,25,26)/t12-,13-,14+,17-,19?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{2,3-dimethoxy-4-[(piperazin-1-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- COC1=C(CN2CCNCC2)C=CC(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.29091 predictedDeepCCS 1.0 (2019) [M+H]+ 188.68648 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.80852 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 18.4 mg/mL ALOGPS logP -1.3 ALOGPS logP -3.7 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 2.39 Chemaxon pKa (Strongest Basic) 9.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 150.18 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 102.28 m3·mol-1 Chemaxon Polarizability 42.18 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon