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

Systemtic Name: 2-[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxybutanedioic acid Openeye Name: 2-[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]oxybutanedioic acid CAS Name: 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-(methylthio)-5-nitro-4-pyrimidinyl]oxy]butanedioic acid IUPAC Name: 2-[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxybutanedioic acid Traditional Name: 2-[6-[5-cyano-2-(dimethylamino)phenoxy]-2-(methylthio)-5-nitro-pyrimidin-4-yl]oxysuccinic acid Formula: C18H17N5O8S MolecularWeight: 463.42128

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C=C(C=C1)C#N)OC2=C(C(=NC(=N2)SC)OC(CC(=O)O)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CN(C)C1=C(C=C(C=C1)C#N)OC2=C(C(=NC(=N2)SC)OC(CC(=O)O)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H17N5O8S/c1-22(2)10-5-4-9(8-19)6-11(10)30-15-14(23(28)29)16(21-18(20-15)32-3)31-12(17(26)27)7-13(24)25/h4-6,12H,7H2,1-3H3,(H,24,25)(H,26,27)