5-[[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)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-(pyrrolidin-1-ium-1-ylmethyl)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-(pyrrolidin-1-ium-1-ylmethyl)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-(1-pyrrolidin-1-iumylmethyl)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-(pyrrolidin-1-ium-1-ylmethyl)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-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-4-keto-2-thioxo-1H-pyrimidin-6-olate Formula: C21H23N5O5S2 MolecularWeight: 489.56782

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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+]4CCCC4

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+]4CCCC4

InChI

InChI=1S/C21H23N5O5S2/c1-31-12-5-4-10(8-11(12)9-26-6-2-3-7-26)13(14-16(27)22-20(32)23-17(14)28)15-18(29)24-21(33)25-19(15)30/h4-5,8,13H,2-3,6-7,9H2,1H3,(H3,22,23,27,28,32)(H3,24,25,29,30,33)