3-cyano-2-(4,6-dimethoxy-1-methylsulfonyl-pyrimidin-1-ium-2-yl)sulfanyl-3-methyl-butanoic acid

Systemtic Name: 3-cyano-2-(4,6-dimethoxy-1-methylsulfonyl-pyrimidin-1-ium-2-yl)sulfanyl-3-methyl-butanoic acid Openeye Name: 3-cyano-2-(4,6-dimethoxy-1-methylsulfonyl-pyrimidin-1-ium-2-yl)sulfanyl-3-methyl-butanoic acid CAS Name: 3-cyano-2-[(4,6-dimethoxy-1-methylsulfonyl-2-pyrimidin-1-iumyl)thio]-3-methylbutanoic acid IUPAC Name: 3-cyano-2-(4,6-dimethoxy-1-methylsulfonylpyrimidin-1-ium-2-yl)sulfanyl-3-methylbutanoic acid Traditional Name: 3-cyano-2-[(1-mesyl-4,6-dimethoxy-pyrimidin-1-ium-2-yl)thio]-3-methyl-butyric acid Formula: C13H18N3O6S2+ MolecularWeight: 376.42852

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#N)C(C(=O)O)SC1=NC(=CC(=[N+]1S(=O)(=O)C)OC)OC

Isomeric SMILES

CC(C)(C#N)C(C(=O)O)SC1=NC(=CC(=[N+]1S(=O)(=O)C)OC)OC

InChI

InChI=1S/C13H17N3O6S2/c1-13(2,7-14)10(11(17)18)23-12-15-8(21-3)6-9(22-4)16(12)24(5,19)20/h6,10H,1-5H3/p+1