1-[5-nitro-2-[4-(3-oxidanylidenebutanoyl)piperazin-1-yl]-6-thiomorpholin-4-yl-pyrimidin-4-yl]oxyethanolate

Systemtic Name: 1-[5-nitro-2-[4-(3-oxidanylidenebutanoyl)piperazin-1-yl]-6-thiomorpholin-4-yl-pyrimidin-4-yl]oxyethanolate Openeye Name: 1-[5-nitro-2-[4-(3-oxobutanoyl)piperazin-1-yl]-6-thiomorpholino-pyrimidin-4-yl]oxyethanolate CAS Name: 1-[[2-[4-(1,3-dioxobutyl)-1-piperazinyl]-5-nitro-6-thiomorpholin-4-yl-4-pyrimidinyl]oxy]ethanolate IUPAC Name: 1-[5-nitro-2-[4-(3-oxobutanoyl)piperazin-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-yl]oxyethanolate Traditional Name: 1-[2-(4-acetoacetylpiperazino)-5-nitro-6-thiomorpholino-pyrimidin-4-yl]oxyethanolate Formula: C18H25N6O6S- MolecularWeight: 453.4927

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Descriptors Computed from Structure

Canonical SMILES:

CC([O-])OC1=NC(=NC(=C1[N+](=O)[O-])N2CCSCC2)N3CCN(CC3)C(=O)CC(=O)C

Isomeric SMILES

CC([O-])OC1=NC(=NC(=C1[N+](=O)[O-])N2CCSCC2)N3CCN(CC3)C(=O)CC(=O)C

InChI

InChI=1S/C18H25N6O6S/c1-12(25)11-14(27)21-3-5-23(6-4-21)18-19-16(22-7-9-31-10-8-22)15(24(28)29)17(20-18)30-13(2)26/h13H,3-11H2,1-2H3/q-1