2-[[7-butyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]methylsulfanyl]-4,6-dimethyl-pyridine-3-carbonitrile

Systemtic Name: 2-[[7-butyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]methylsulfanyl]-4,6-dimethyl-pyridine-3-carbonitrile Openeye Name: 2-[(3-benzyl-7-butyl-2,6-dioxo-purin-8-yl)methylsulfanyl]-4,6-dimethyl-pyridine-3-carbonitrile CAS Name: 2-[[7-butyl-2,6-dioxo-3-(phenylmethyl)-8-purinyl]methylthio]-4,6-dimethyl-3-pyridinecarbonitrile IUPAC Name: 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile Traditional Name: 2-[(3-benzyl-7-butyl-2,6-diketo-purin-8-yl)methylthio]-4,6-dimethyl-nicotinonitrile Formula: C25H26N6O2S MolecularWeight: 474.57794

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=C(C(=CC(=N4)C)C)C#N

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=C(C(=CC(=N4)C)C)C#N

InChI

InChI=1S/C25H26N6O2S/c1-4-5-11-30-20(15-34-24-19(13-26)16(2)12-17(3)27-24)28-22-21(30)23(32)29-25(33)31(22)14-18-9-7-6-8-10-18/h6-10,12H,4-5,11,14-15H2,1-3H3,(H,29,32,33)