6-methyl-5-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-2-[(1S)-1-phenylethyl]sulfanyl-pyrimidin-4-olate

Systemtic Name: 6-methyl-5-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-2-[(1S)-1-phenylethyl]sulfanyl-pyrimidin-4-olate Openeye Name: 6-methyl-5-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-2-[(1S)-1-phenylethyl]sulfanyl-pyrimidin-4-olate CAS Name: 6-methyl-5-[2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl]-2-[[(1S)-1-phenylethyl]thio]-4-pyrimidinolate IUPAC Name: 6-methyl-5-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-2-[(1S)-1-phenylethyl]sulfanylpyrimidin-4-olate Traditional Name: 5-[2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl]-6-methyl-2-[[(1S)-1-phenylethyl]thio]pyrimidin-4-olate Formula: C24H27N5O2S MolecularWeight: 449.56848

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC(C)C2=CC=CC=C2)[O-])CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=C(C(=NC(=N1)S[C@@H](C)C2=CC=CC=C2)[O-])CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C24H27N5O2S/c1-17-20(23(31)27-24(26-17)32-18(2)19-8-4-3-5-9-19)16-22(30)29-14-12-28(13-15-29)21-10-6-7-11-25-21/h3-11,18H,12-16H2,1-2H3,(H,26,27,31)/t18-/m0/s1