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

Systemtic Name: 4-[bis(6-oxidanyl-4-oxidanylidene-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]benzenecarbonitrile Openeye Name: 4-[bis(6-hydroxy-4-oxo-2-thioxo-1H-pyrimidin-5-yl)methyl]benzonitrile CAS Name: 4-[bis(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]benzonitrile IUPAC Name: 4-[bis(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]benzonitrile Traditional Name: 4-[bis(6-hydroxy-4-keto-2-thioxo-1H-pyrimidin-5-yl)methyl]benzonitrile Formula: C16H11N5O4S2 MolecularWeight: 401.41964

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C#N)C(C2=C(NC(=S)NC2=O)O)C3=C(NC(=S)NC3=O)O

Isomeric SMILES

C1=CC(=CC=C1C#N)C(C2=C(NC(=S)NC2=O)O)C3=C(NC(=S)NC3=O)O

InChI

InChI=1S/C16H11N5O4S2/c17-5-6-1-3-7(4-2-6)8(9-11(22)18-15(26)19-12(9)23)10-13(24)20-16(27)21-14(10)25/h1-4,8H,(H3,18,19,22,23,26)(H3,20,21,24,25,27)