2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-6-methyl-pyrimidin-4-olate

Systemtic Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-6-methyl-pyrimidin-4-olate Openeye Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-pyrimidin-4-olate CAS Name: 2-[[2-[4-(1-adamantyl)-1-piperazin-4-iumyl]-2-oxoethyl]thio]-6-methyl-4-pyrimidinolate IUPAC Name: 2-[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-olate Traditional Name: 2-[[2-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-keto-ethyl]thio]-6-methyl-pyrimidin-4-olate Formula: C21H30N4O2S MolecularWeight: 402.5535

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)SCC(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4)[O-]

InChI

InChI=1S/C21H30N4O2S/c1-14-6-18(26)23-20(22-14)28-13-19(27)24-2-4-25(5-3-24)21-10-15-7-16(11-21)9-17(8-15)12-21/h6,15-17H,2-5,7-13H2,1H3,(H,22,23,26)