Metabolite Oxcarbazepine glucuronide metabolite
- Name
- Oxcarbazepine glucuronide metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 428.397
Monoisotopic: 428.121965612 - Chemical Formula
- C21H20N2O8
- InChI Key
- YPDZOCJZGXGBAP-HPUPVJTASA-N
- InChI
- InChI=1S/C21H20N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-9,15-18,20,24-26H,(H2,22,29)(H,27,28)/t15-,16-,17+,18-,20?/m1/s1
- IUPAC Name
- (2R,3R,4R,5S)-6-({2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- NC(=O)N1C2=CC=CC=C2C=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=C1C=CC=C2
- Reactions
- Oxcarbazepine Oxcarbazepine glucuronide metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.45528 predictedDeepCCS 1.0 (2019) [M+H]+ 186.85083 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.33495 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 57262526
- Predicted Properties
Property Value Source Water Solubility 1.45 mg/mL ALOGPS logP 0.15 ALOGPS logP 0.032 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 3.18 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 162.78 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 106.06 m3·mol-1 Chemaxon Polarizability 41.55 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon