(7-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate

Systemtic Name: (7-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate Openeye Name: (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate CAS Name: 3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]propanoic acid (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate Traditional Name: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propionic acid (4-keto-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C20H23N4O3S+ MolecularWeight: 399.48662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+]2=C(C=C1)NC(=CC2=O)COC(=O)CCC3=C(N=C(N=C3C)SC)C

Isomeric SMILES

CC1=C[N+]2=C(C=C1)NC(=CC2=O)COC(=O)CCC3=C(N=C(N=C3C)SC)C

InChI

InChI=1S/C20H22N4O3S/c1-12-5-7-17-23-15(9-18(25)24(17)10-12)11-27-19(26)8-6-16-13(2)21-20(28-4)22-14(16)3/h5,7,9-10H,6,8,11H2,1-4H3/p+1