methyl 2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate

Systemtic Name: methyl 2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: methyl 2-[3-methyl-2,6-dioxo-7-(p-tolylmethyl)purin-8-yl]sulfanylpropanoate CAS Name: 2-[[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-8-purinyl]thio]propanoic acid methyl ester IUPAC Name: methyl 2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 2-[[2,6-diketo-3-methyl-7-(4-methylbenzyl)purin-8-yl]thio]propionic acid methyl ester Formula: C18H20N4O4S MolecularWeight: 388.4408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SC(C)C(=O)OC)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SC(C)C(=O)OC)N(C(=O)NC3=O)C

InChI

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