3-[(9-methyl-6-oxidanylidene-3H-purin-8-yl)sulfanylmethyl]benzenecarbonitrile

Systemtic Name: 3-[(9-methyl-6-oxidanylidene-3H-purin-8-yl)sulfanylmethyl]benzenecarbonitrile Openeye Name: 3-[(9-methyl-6-oxo-3H-purin-8-yl)sulfanylmethyl]benzonitrile CAS Name: 3-[[(9-methyl-6-oxo-3H-purin-8-yl)thio]methyl]benzonitrile IUPAC Name: 3-[(9-methyl-6-oxo-3H-purin-8-yl)sulfanylmethyl]benzonitrile Traditional Name: 3-[[(6-keto-9-methyl-3H-purin-8-yl)thio]methyl]benzonitrile Formula: C14H11N5OS MolecularWeight: 297.33504

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N=CN2)N=C1SCC3=CC=CC(=C3)C#N

Isomeric SMILES

CN1C2=C(C(=O)N=CN2)N=C1SCC3=CC=CC(=C3)C#N

InChI

InChI=1S/C14H11N5OS/c1-19-12-11(13(20)17-8-16-12)18-14(19)21-7-10-4-2-3-9(5-10)6-15/h2-5,8H,7H2,1H3,(H,16,17,20)