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

Systemtic Name: [5-nitro-2-[4-(3-oxidanylidenebutanoyl)piperazin-1-yl]-6-thiomorpholin-4-yl-pyrimidin-4-yl]methanolate Openeye Name: [5-nitro-2-[4-(3-oxobutanoyl)piperazin-1-yl]-6-thiomorpholino-pyrimidin-4-yl]methanolate CAS Name: [2-[4-(1,3-dioxobutyl)-1-piperazinyl]-5-nitro-6-thiomorpholin-4-yl-4-pyrimidinyl]methanolate IUPAC Name: [5-nitro-2-[4-(3-oxobutanoyl)piperazin-1-yl]-6-thiomorpholin-4-ylpyrimidin-4-yl]methanolate Traditional Name: [2-(4-acetoacetylpiperazino)-5-nitro-6-thiomorpholino-pyrimidin-4-yl]methanolate Formula: C17H23N6O5S- MolecularWeight: 423.46672

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(=O)N1CCN(CC1)C2=NC(=C(C(=N2)N3CCSCC3)[N+](=O)[O-])C[O-]

Isomeric SMILES

CC(=O)CC(=O)N1CCN(CC1)C2=NC(=C(C(=N2)N3CCSCC3)[N+](=O)[O-])C[O-]

InChI

InChI=1S/C17H23N6O5S/c1-12(25)10-14(26)20-2-4-22(5-3-20)17-18-13(11-24)15(23(27)28)16(19-17)21-6-8-29-9-7-21/h2-11H2,1H3/q-1