2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]pentanedioic acid

Systemtic Name: 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]pentanedioic acid Openeye Name: 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]pentanedioic acid CAS Name: 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]pentanedioic acid IUPAC Name: 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]pentanedioic acid Traditional Name: 2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]glutaric acid Formula: C19H20N6O7S MolecularWeight: 476.4631

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])NC(CCC(=O)O)C(=O)O)SC)C#N

Isomeric SMILES

CN(C)C1=C(C=CC(=C1)OC2=NC(=NC(=C2[N+](=O)[O-])NC(CCC(=O)O)C(=O)O)SC)C#N

InChI

InChI=1S/C19H20N6O7S/c1-24(2)13-8-11(5-4-10(13)9-20)32-17-15(25(30)31)16(22-19(23-17)33-3)21-12(18(28)29)6-7-14(26)27/h4-5,8,12H,6-7H2,1-3H3,(H,26,27)(H,28,29)(H,21,22,23)