methyl 4-[bis(6-oxidanyl-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]benzoate

Systemtic Name: methyl 4-[bis(6-oxidanyl-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]benzoate Openeye Name: methyl 4-[bis(6-hydroxy-4-oxo-2-thioxo-1H-pyrimidin-5-yl)methyl]benzoate CAS Name: 4-[bis(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[bis(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]benzoate Traditional Name: 4-[bis(6-hydroxy-4-keto-2-thioxo-1H-pyrimidin-5-yl)methyl]benzoic acid methyl ester Formula: C17H14N4O6S2 MolecularWeight: 434.44626

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(C2=C(NC(=S)NC2=O)O)C3=C(NC(=S)NC3=O)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(C2=C(NC(=S)NC2=O)O)C3=C(NC(=S)NC3=O)O

InChI

InChI=1S/C17H14N4O6S2/c1-27-15(26)7-4-2-6(3-5-7)8(9-11(22)18-16(28)19-12(9)23)10-13(24)20-17(29)21-14(10)25/h2-5,8H,1H3,(H3,18,19,22,23,28)(H3,20,21,24,25,29)