6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-methylsulfanyl-4-[2-(5-oxidanylpentylsulfanyl)phenyl]-1,4-dihydropyrimidin-3-ium-5-carboxylic acid

Systemtic Name: 6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-methylsulfanyl-4-[2-(5-oxidanylpentylsulfanyl)phenyl]-1,4-dihydropyrimidin-3-ium-5-carboxylic acid Openeye Name: 3-tert-butoxycarbonyl-4-[2-(5-hydroxypentylsulfanyl)phenyl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylic acid CAS Name: 4-[2-(5-hydroxypentylthio)phenyl]-6-methyl-3-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-(methylthio)-1,4-dihydropyrimidin-3-ium-5-carboxylic acid IUPAC Name: 4-[2-(5-hydroxypentylsulfanyl)phenyl]-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-methylsulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylic acid Traditional Name: 3-tert-butoxycarbonyl-4-[2-(5-hydroxypentylthio)phenyl]-6-methyl-2-(methylthio)-1,4-dihydropyrimidin-3-ium-5-carboxylic acid Formula: C23H33N2O5S2+ MolecularWeight: 481.64852

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C([N+](=C(N1)SC)C(=O)OC(C)(C)C)C2=CC=CC=C2SCCCCCO)C(=O)O

Isomeric SMILES

CC1=C(C([N+](=C(N1)SC)C(=O)OC(C)(C)C)C2=CC=CC=C2SCCCCCO)C(=O)O

InChI

InChI=1S/C23H32N2O5S2/c1-15-18(20(27)28)19(25(21(24-15)31-5)22(29)30-23(2,3)4)16-11-7-8-12-17(16)32-14-10-6-9-13-26/h7-8,11-12,19,26H,6,9-10,13-14H2,1-5H3,(H,27,28)/p+1