Metabolite Clozapine 5-N-glucuronide
- Name
- Clozapine 5-N-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 502.947
Monoisotopic: 502.161912323 - Chemical Formula
- C24H27ClN4O6
- InChI Key
- YWWIDMPXCSUNRD-VZWAGXQNSA-N
- InChI
- InChI=1S/C24H27ClN4O6/c1-27-8-10-28(11-9-27)22-14-4-2-3-5-16(14)29(17-7-6-13(25)12-15(17)26-22)23-20(32)18(30)19(31)21(35-23)24(33)34/h2-7,12,18-21,23,30-32H,8-11H2,1H3,(H,33,34)/t18-,19-,20+,21-,23+/m1/s1
- IUPAC Name
- (2R,3R,4R,5S,6S)-6-[6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CN1CCN(CC1)C1=NC2=C(C=CC(Cl)=C2)N([C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=CC=CC=C12
- Reactions
- Clozapine Clozapine 5-N-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.9002578 predictedDarkChem Lite v0.1.0 [M-H]- 205.59697 predictedDeepCCS 1.0 (2019) [M+H]+ 217.5928578 predictedDarkChem Lite v0.1.0 [M+H]+ 207.42188 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.2471578 predictedDarkChem Lite v0.1.0 [M+Na]+ 213.02768 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060901
- ChemSpider
- 30778608
- ChEBI
- 193904
- ZINC
- ZINC000095618755
- Predicted Properties
Property Value Source Water Solubility 0.557 mg/mL ALOGPS logP 1.12 ALOGPS logP -1.2 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 2.91 Chemaxon pKa (Strongest Basic) 7.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 129.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 129.78 m3·mol-1 Chemaxon Polarizability 51.03 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon