6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-methylsulfanyl-4-[3-nitro-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-[3-nitro-2-(5-oxidanylpentylsulfanyl)phenyl]-1,4-dihydropyrimidin-3-ium-5-carboxylic acid Openeye Name: 3-tert-butoxycarbonyl-4-[2-(5-hydroxypentylsulfanyl)-3-nitro-phenyl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylic acid CAS Name: 4-[2-(5-hydroxypentylthio)-3-nitrophenyl]-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)-3-nitrophenyl]-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)-3-nitro-phenyl]-6-methyl-2-(methylthio)-1,4-dihydropyrimidin-3-ium-5-carboxylic acid Formula: C23H32N3O7S2+ MolecularWeight: 526.64608

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H31N3O7S2/c1-14-17(20(28)29)18(25(21(24-14)34-5)22(30)33-23(2,3)4)15-10-9-11-16(26(31)32)19(15)35-13-8-6-7-12-27/h9-11,18,27H,6-8,12-13H2,1-5H3,(H,28,29)/p+1