6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-methylsulfanyl-4-[5-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-[5-nitro-2-(5-oxidanylpentylsulfanyl)phenyl]-1,4-dihydropyrimidin-3-ium-5-carboxylic acid Openeye Name: 3-tert-butoxycarbonyl-4-[2-(5-hydroxypentylsulfanyl)-5-nitro-phenyl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylic acid CAS Name: 4-[2-(5-hydroxypentylthio)-5-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)-5-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)-5-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/c1-14-18(20(28)29)19(25(21(24-14)34-5)22(30)33-23(2,3)4)16-13-15(26(31)32)9-10-17(16)35-12-8-6-7-11-27/h9-10,13,19,27H,6-8,11-12H2,1-5H3,(H,28,29)/p+1