6-methyl-2-methylsulfanyl-4-[5-nitro-2-(5-oxidanylpentylsulfanyl)phenyl]-5,6-dihydro-4H-pyrimidine-1,5-dicarboxylic acid

Systemtic Name: 6-methyl-2-methylsulfanyl-4-[5-nitro-2-(5-oxidanylpentylsulfanyl)phenyl]-5,6-dihydro-4H-pyrimidine-1,5-dicarboxylic acid Openeye Name: 4-[2-(5-hydroxypentylsulfanyl)-5-nitro-phenyl]-6-methyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1,5-dicarboxylic acid CAS Name: 4-[2-(5-hydroxypentylthio)-5-nitrophenyl]-6-methyl-2-(methylthio)-5,6-dihydro-4H-pyrimidine-1,5-dicarboxylic acid IUPAC Name: 4-[2-(5-hydroxypentylsulfanyl)-5-nitrophenyl]-6-methyl-2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1,5-dicarboxylic acid Traditional Name: 4-[2-(5-hydroxypentylthio)-5-nitro-phenyl]-6-methyl-2-(methylthio)-5,6-dihydro-4H-pyrimidine-1,5-dicarboxylic acid Formula: C19H25N3O7S2 MolecularWeight: 471.5477

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(N=C(N1C(=O)O)SC)C2=C(C=CC(=C2)[N+](=O)[O-])SCCCCCO)C(=O)O

Isomeric SMILES

CC1C(C(N=C(N1C(=O)O)SC)C2=C(C=CC(=C2)[N+](=O)[O-])SCCCCCO)C(=O)O

InChI

InChI=1S/C19H25N3O7S2/c1-11-15(17(24)25)16(20-18(30-2)21(11)19(26)27)13-10-12(22(28)29)6-7-14(13)31-9-5-3-4-8-23/h6-7,10-11,15-16,23H,3-5,8-9H2,1-2H3,(H,24,25)(H,26,27)