1-[5-nitro-2-[4-(4-oxidanyl-4-oxidanylidene-butanoyl)piperazin-1-yl]-6-thiomorpholin-4-yl-pyrimidin-4-yl]oxyethanolate

Systemtic Name: 1-[5-nitro-2-[4-(4-oxidanyl-4-oxidanylidene-butanoyl)piperazin-1-yl]-6-thiomorpholin-4-yl-pyrimidin-4-yl]oxyethanolate Openeye Name: 1-[2-[4-(4-hydroxy-4-oxo-butanoyl)piperazin-1-yl]-5-nitro-6-thiomorpholino-pyrimidin-4-yl]oxyethanolate CAS Name: 1-[[2-[4-(4-hydroxy-1,4-dioxobutyl)-1-piperazinyl]-5-nitro-6-thiomorpholin-4-yl-4-pyrimidinyl]oxy]ethanolate IUPAC Name: 1-[2-[4-(4-hydroxy-4-oxobutanoyl)piperazin-1-yl]-5-nitro-6-thiomorpholin-4-ylpyrimidin-4-yl]oxyethanolate Traditional Name: 1-[2-[4-(4-hydroxy-4-keto-butanoyl)piperazino]-5-nitro-6-thiomorpholino-pyrimidin-4-yl]oxyethanolate Formula: C18H25N6O7S- MolecularWeight: 469.4921

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N6O7S/c1-12(25)31-17-15(24(29)30)16(22-8-10-32-11-9-22)19-18(20-17)23-6-4-21(5-7-23)13(26)2-3-14(27)28/h12H,2-11H2,1H3,(H,27,28)/q-1