5-[[4-methoxy-3-[(2-pyridin-3-ylpiperidin-1-ium-1-yl)methyl]phenyl]-(6-oxidanyl-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-6-olate

Systemtic Name: 5-[[4-methoxy-3-[(2-pyridin-3-ylpiperidin-1-ium-1-yl)methyl]phenyl]-(6-oxidanyl-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-6-olate Openeye Name: 5-[(6-hydroxy-4-oxo-2-thioxo-1H-pyrimidin-5-yl)-[4-methoxy-3-[[2-(3-pyridyl)piperidin-1-ium-1-yl]methyl]phenyl]methyl]-4-oxo-2-thioxo-1H-pyrimidin-6-olate CAS Name: 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-[4-methoxy-3-[[2-(3-pyridinyl)-1-piperidin-1-iumyl]methyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate IUPAC Name: 5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-[4-methoxy-3-[(2-pyridin-3-ylpiperidin-1-ium-1-yl)methyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate Traditional Name: 5-[(6-hydroxy-4-keto-2-thioxo-1H-pyrimidin-5-yl)-[4-methoxy-3-[[2-(3-pyridyl)piperidin-1-ium-1-yl]methyl]phenyl]methyl]-4-keto-2-thioxo-1H-pyrimidin-6-olate Formula: C27H28N6O5S2 MolecularWeight: 580.67842

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(C2=C(NC(=S)NC2=O)O)C3=C(NC(=S)NC3=O)[O-])C[NH+]4CCCCC4C5=CN=CC=C5

Isomeric SMILES

COC1=C(C=C(C=C1)C(C2=C(NC(=S)NC2=O)O)C3=C(NC(=S)NC3=O)[O-])C[NH+]4CCCCC4C5=CN=CC=C5

InChI

InChI=1S/C27H28N6O5S2/c1-38-18-8-7-14(11-16(18)13-33-10-3-2-6-17(33)15-5-4-9-28-12-15)19(20-22(34)29-26(39)30-23(20)35)21-24(36)31-27(40)32-25(21)37/h4-5,7-9,11-12,17,19H,2-3,6,10,13H2,1H3,(H3,29,30,34,35,39)(H3,31,32,36,37,40)