Metabolite lamotrigine-2-N-glucuronide
- Name
- lamotrigine-2-N-glucuronide
- Description
- Not Available
- Structure
Structure for lamotrigine-2-N-glucuronide
- Synonyms
- Not Available
- UNII
- XO321MNH5M
- CAS number
- 133310-19-7
- Weight
- Average: 433.22
Monoisotopic: 432.0472151 - Chemical Formula
- C15H16Cl2N5O6
- InChI Key
- IEVMENHZPOWVGO-XPORZQOISA-O
- InChI
- InChI=1S/C15H15Cl2N5O6/c16-5-3-1-2-4(6(5)17)7-12(18)20-15(19)22(21-7)13-10(25)8(23)9(24)11(28-13)14(26)27/h1-3,8-11,13,23-25H,(H4,18,19,20,26,27)/p+1/t8-,9-,10+,11-,13+/m0/s1
- IUPAC Name
- 3,5-diamino-2-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-6-(2,3-dichlorophenyl)-1,2lambda5,4-triazin-2-ylium
- SMILES
- NC1=C(N=[N+]([C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(N)=N1)C1=C(Cl)C(Cl)=CC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.5283 predictedDeepCCS 1.0 (2019) [M+H]+ 180.61275 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.77388 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061103
- ChemSpider
- 144089
- ZINC
- ZINC000031476399
- Predicted Properties
Property Value Source Water Solubility 0.354 mg/mL ALOGPS logP 0.68 ALOGPS logP -3 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.03 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 188.92 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 108.59 m3·mol-1 Chemaxon Polarizability 38.89 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 No Chemaxon