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

Systemtic Name: 2-[6-(methylamino)-2-(phenylmethylsulfanyl)purin-9-yl]ethyl 2,2-dimethylpropanoate Openeye Name: 2-[2-benzylsulfanyl-6-(methylamino)purin-9-yl]ethyl 2,2-dimethylpropanoate CAS Name: 2,2-dimethylpropanoic acid 2-[6-(methylamino)-2-(phenylmethylthio)-9-purinyl]ethyl ester IUPAC Name: 2-[2-benzylsulfanyl-6-(methylamino)purin-9-yl]ethyl 2,2-dimethylpropanoate Traditional Name: 2,2-dimethylpropionic acid 2-[2-(benzylthio)-6-(methylamino)purin-9-yl]ethyl ester Formula: C20H25N5O2S MolecularWeight: 399.5098

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)OCCN1C=NC2=C1N=C(N=C2NC)SCC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C(=O)OCCN1C=NC2=C1N=C(N=C2NC)SCC3=CC=CC=C3

InChI

InChI=1S/C20H25N5O2S/c1-20(2,3)18(26)27-11-10-25-13-22-15-16(21-4)23-19(24-17(15)25)28-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,21,23,24)