2-[[6-[3-(diethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]propanoic acid

Systemtic Name: 2-[[6-[3-(diethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]propanoic acid Openeye Name: 2-[[6-[3-(diethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]propanoic acid CAS Name: 2-[[6-[3-[diethylamino(oxo)methyl]phenoxy]-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]propanoic acid IUPAC Name: 2-[[6-[3-(diethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]propanoic acid Traditional Name: 2-[[6-[3-(diethylcarbamoyl)phenoxy]-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]propionic acid Formula: C19H23N5O6S MolecularWeight: 449.48082

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23N5O6S/c1-5-23(6-2)17(25)12-8-7-9-13(10-12)30-16-14(24(28)29)15(20-11(3)18(26)27)21-19(22-16)31-4/h7-11H,5-6H2,1-4H3,(H,26,27)(H,20,21,22)