Metabolite O-Desmethylverapamil (D-703)
- Name
- O-Desmethylverapamil (D-703)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 5Y85567OK6
- CAS number
- Not Available
- Weight
- Average: 440.575
Monoisotopic: 440.26750765 - Chemical Formula
- C26H36N2O4
- InChI Key
- WLKVZSXOMGNZLB-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3
- IUPAC Name
- 5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(4-hydroxy-3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
- SMILES
- COC1=C(O)C=CC(=C1)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C
- Reactions
- Verapamil O-Desmethylverapamil (D-703)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.0511078 predictedDarkChem Lite v0.1.0 [M-H]- 205.36464 predictedDeepCCS 1.0 (2019) [M+H]+ 222.8222078 predictedDarkChem Lite v0.1.0 [M+H]+ 207.72264 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.4060078 predictedDarkChem Lite v0.1.0 [M+Na]+ 213.89464 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014246
- ChemSpider
- 543555
- ChEBI
- 175552
- Predicted Properties
Property Value Source Water Solubility 0.00783 mg/mL ALOGPS logP 4.57 ALOGPS logP 4.4 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 10.12 Chemaxon pKa (Strongest Basic) 9.48 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.95 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 128.17 m3·mol-1 Chemaxon Polarizability 49.55 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon