2-[6-(methylamino)-2-(phenylmethylsulfanyl)purin-9-yl]ethyl benzoate

Systemtic Name: 2-[6-(methylamino)-2-(phenylmethylsulfanyl)purin-9-yl]ethyl benzoate Openeye Name: 2-[2-benzylsulfanyl-6-(methylamino)purin-9-yl]ethyl benzoate CAS Name: benzoic acid 2-[6-(methylamino)-2-(phenylmethylthio)-9-purinyl]ethyl ester IUPAC Name: 2-[2-benzylsulfanyl-6-(methylamino)purin-9-yl]ethyl benzoate Traditional Name: benzoic acid 2-[2-(benzylthio)-6-(methylamino)purin-9-yl]ethyl ester Formula: C22H21N5O2S MolecularWeight: 419.49944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC(=NC2=C1N=CN2CCOC(=O)C3=CC=CC=C3)SCC4=CC=CC=C4

Isomeric SMILES

CNC1=NC(=NC2=C1N=CN2CCOC(=O)C3=CC=CC=C3)SCC4=CC=CC=C4

InChI

InChI=1S/C22H21N5O2S/c1-23-19-18-20(26-22(25-19)30-14-16-8-4-2-5-9-16)27(15-24-18)12-13-29-21(28)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,23,25,26)