4-[2-[[9-[(4-methylsulfonylphenyl)methyl]-8-oxidanylidene-purin-7-yl]methyl]benzimidazol-1-yl]butanenitrile

Systemtic Name: 4-[2-[[9-[(4-methylsulfonylphenyl)methyl]-8-oxidanylidene-purin-7-yl]methyl]benzimidazol-1-yl]butanenitrile Openeye Name: 4-[2-[[9-[(4-methylsulfonylphenyl)methyl]-8-oxo-purin-7-yl]methyl]benzimidazol-1-yl]butanenitrile CAS Name: 4-[2-[[9-[(4-methylsulfonylphenyl)methyl]-8-oxo-7-purinyl]methyl]-1-benzimidazolyl]butanenitrile IUPAC Name: 4-[2-[[9-[(4-methylsulfonylphenyl)methyl]-8-oxopurin-7-yl]methyl]benzimidazol-1-yl]butanenitrile Traditional Name: 4-[2-[[8-keto-9-(4-mesylbenzyl)purin-7-yl]methyl]benzimidazol-1-yl]butyronitrile Formula: C25H23N7O3S MolecularWeight: 501.56022

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2C3=NC=NC=C3N(C2=O)CC4=NC5=CC=CC=C5N4CCCC#N

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2C3=NC=NC=C3N(C2=O)CC4=NC5=CC=CC=C5N4CCCC#N

InChI

InChI=1S/C25H23N7O3S/c1-36(34,35)19-10-8-18(9-11-19)15-32-24-22(14-27-17-28-24)31(25(32)33)16-23-29-20-6-2-3-7-21(20)30(23)13-5-4-12-26/h2-3,6-11,14,17H,4-5,13,15-16H2,1H3