4-[(6-oxidanylidene-3,7-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile

Systemtic Name: 4-[(6-oxidanylidene-3,7-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile Openeye Name: 4-[(6-oxo-3,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile CAS Name: 4-[[(6-oxo-3,7-dihydropurin-8-yl)thio]methyl]benzonitrile IUPAC Name: 4-[(6-oxo-3,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile Traditional Name: 4-[[(6-keto-3,7-dihydropurin-8-yl)thio]methyl]benzonitrile Formula: C13H9N5OS MolecularWeight: 283.30846

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC3=C(N2)C(=O)N=CN3)C#N

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC3=C(N2)C(=O)N=CN3)C#N

InChI

InChI=1S/C13H9N5OS/c14-5-8-1-3-9(4-2-8)6-20-13-17-10-11(18-13)15-7-16-12(10)19/h1-4,7H,6H2,(H2,15,16,17,18,19)