Metabolite Candesartan N2-glucuronide
- Name
- Candesartan N2-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 616.5781
Monoisotopic: 616.191776524 - Chemical Formula
- C30H28N6O9
- InChI Key
- RGWIRVSYWBHDIC-XOEMIVIESA-N
- InChI
- InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1
- IUPAC Name
- 1-[(2'-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1H-1,2,3,4-tetrazol-5-yl}-[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-1,3-benzodiazole-7-carboxylic acid
- SMILES
- [H][C@@]1(O)[C@@]([H])(O)C([H])(O[C@]([H])(C(O)=O)[C@@]1([H])O)N1N=NN=C1C1=CC=CC=C1C1=CC=C(CN2C(OCC)=NC3=CC=CC(C(O)=O)=C23)C=C1
- Reactions
- Candesartan cilexetil Candesartan
- Candesartan O-Deethylated candesartan
- Candesartan Candesartan N2-glucuronide
- Candesartan Candesartan O-glucuronide
- Candesartan cilexetil Candesartan
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 245.325081 predictedDarkChem Lite v0.1.0 [M-H]- 218.92567 predictedDeepCCS 1.0 (2019) [M+H]+ 244.782281 predictedDarkChem Lite v0.1.0 [M+H]+ 220.77528 predictedDeepCCS 1.0 (2019) [M+Na]+ 244.307681 predictedDarkChem Lite v0.1.0 [M+Na]+ 226.47621 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013843
- ChemSpider
- 35032773
- Predicted Properties
Property Value Source Water Solubility 0.0961 mg/mL ALOGPS logP 1.92 ALOGPS logP 2.56 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 3.2 Chemaxon pKa (Strongest Basic) 1.49 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 215.17 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 177.66 m3·mol-1 Chemaxon Polarizability 60.23 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon