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

Systemtic Name: methyl 2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanylpropanoate Openeye Name: methyl 2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanylpropanoate CAS Name: 2-[[3-methyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]thio]propanoic acid methyl ester IUPAC Name: methyl 2-(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoate Traditional Name: 2-[(7-benzyl-2,6-diketo-3-methyl-purin-8-yl)thio]propionic acid methyl ester Formula: C17H18N4O4S MolecularWeight: 374.41422

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)NC(=O)N2C

Isomeric SMILES

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

InChI

InChI=1S/C17H18N4O4S/c1-10(15(23)25-3)26-17-18-13-12(14(22)19-16(24)20(13)2)21(17)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,19,22,24)