5-(2H3)methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 172921
• Molecular Formular: C26H30N4O4S
• Molecular Mass: 494.6058
• Monoisotopic Mass: 494.19877646
• SMILES: c1cc(cc2c1n(c(n2)S(=O)Cc1c(c(c(cn1)C)OC)C)Cc1c(c(c(cn1)C)OC)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc(n2Cc1ncc(c(c1C)OC)C)S(=O)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C26H30N4O4S/c1-15-11-27-21(17(3)24(15)33-6)13-30-23-9-8-19(32-5)10-20(23)29-26(30)35(31)14-22-18(4)25(34-7)16(2)12-28-22/h8-12H,13-14H2,1-7H3
• InChIKey: GJPZYHZOTROFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(^2H₃)methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1,3-benzodiazole
• Synonyms: 1-[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-(methoxy-d3)-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole; Omeprazole Impurity; N-(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl Omeprazole-d3

Database IDs

• PubChem SID: 164228831
• PubChem CID: 71750069

CALCULATED PROPERTIES

• Acid pKa: 16.633125
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7628844
• LogD (pH = 7.4): 3.894289
• Log P: 4.1146293
• Molar Refractivity: 137.0381 cm^3
• Polarizability: 53.85561 Å^3
• Polar Surface Area: 88.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M262312

Labelled Omeprazole (O635000) impurity.