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

Systemtic Name: 2-[6-(methylamino)-2-(phenylmethylsulfanyl)purin-9-yl]ethyl ethanoate Openeye Name: 2-[2-benzylsulfanyl-6-(methylamino)purin-9-yl]ethyl acetate CAS Name: acetic acid 2-[6-(methylamino)-2-(phenylmethylthio)-9-purinyl]ethyl ester IUPAC Name: 2-[2-benzylsulfanyl-6-(methylamino)purin-9-yl]ethyl acetate Traditional Name: acetic acid 2-[2-(benzylthio)-6-(methylamino)purin-9-yl]ethyl ester Formula: C17H19N5O2S MolecularWeight: 357.43006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19N5O2S/c1-12(23)24-9-8-22-11-19-14-15(18-2)20-17(21-16(14)22)25-10-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3,(H,18,20,21)