methyl 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylpropanoate

Systemtic Name: methyl 2-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylpropanoate Openeye Name: methyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxo-purin-8-yl)sulfanylpropanoate CAS Name: 2-[[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]thio]propanoic acid methyl ester IUPAC Name: methyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylpropanoate Traditional Name: 2-[(7-benzyl-2,6-diketo-1,3-dimethyl-purin-8-yl)thio]propionic acid methyl ester Formula: C18H20N4O4S MolecularWeight: 388.4408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C(=O)OC)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C18H20N4O4S/c1-11(16(24)26-4)27-17-19-14-13(15(23)21(3)18(25)20(14)2)22(17)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3