2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate

Systemtic Name: 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylethanoate Openeye Name: 2-[1,3-dimethyl-2,6-dioxo-7-(p-tolylmethyl)purin-8-yl]sulfanylacetate CAS Name: 2-[[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-8-purinyl]thio]acetate IUPAC Name: 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetate Traditional Name: 2-[[2,6-diketo-1,3-dimethyl-7-(4-methylbenzyl)purin-8-yl]thio]acetate Formula: C17H17N4O4S- MolecularWeight: 373.40628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)[O-])N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)[O-])N(C(=O)N(C3=O)C)C

InChI

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