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

Systemtic Name: 6-azanyl-2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]hexanoic acid Openeye Name: 6-amino-2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]hexanoic acid CAS Name: 6-amino-2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]hexanoic acid IUPAC Name: 6-amino-2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]hexanoic acid Traditional Name: 6-amino-2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]hexanoic acid Formula: C20H25N7O5S MolecularWeight: 475.5214

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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(CCCCN)C(=O)O)SC

Isomeric SMILES

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

InChI

InChI=1S/C20H25N7O5S/c1-26(2)14-8-7-12(11-22)10-15(14)32-18-16(27(30)31)17(24-20(25-18)33-3)23-13(19(28)29)6-4-5-9-21/h7-8,10,13H,4-6,9,21H2,1-3H3,(H,28,29)(H,23,24,25)