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

Systemtic Name: 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]butanedioic acid Openeye Name: 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]butanedioic acid CAS Name: 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]butanedioic acid IUPAC Name: 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]butanedioic acid Traditional Name: 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]succinic acid Formula: C18H18N6O7S MolecularWeight: 462.43652

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N6O7S/c1-23(2)11-5-4-9(8-19)6-12(11)31-16-14(24(29)30)15(21-18(22-16)32-3)20-10(17(27)28)7-13(25)26/h4-6,10H,7H2,1-3H3,(H,25,26)(H,27,28)(H,20,21,22)