methyl 2-[4-oxidanylidene-2-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-6-yl]ethanoate

Systemtic Name: methyl 2-[4-oxidanylidene-2-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-6-yl]ethanoate Openeye Name: methyl 2-[4-oxo-2-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-6-yl]acetate CAS Name: 2-[4-oxo-2-[[2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl]thio]-1H-pyrimidin-6-yl]acetic acid methyl ester IUPAC Name: methyl 2-[4-oxo-2-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-6-yl]acetate Traditional Name: 2-[4-keto-2-[[2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl]thio]-1H-pyrimidin-6-yl]acetic acid methyl ester Formula: C18H22N5O4S+ MolecularWeight: 404.46338

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=O)N=C(N1)SCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

COC(=O)CC1=CC(=O)N=C(N1)SCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C18H21N5O4S/c1-27-17(26)11-13-10-15(24)21-18(20-13)28-12-16(25)23-8-6-22(7-9-23)14-4-2-3-5-19-14/h2-5,10H,6-9,11-12H2,1H3,(H,20,21,24)/p+1