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

Systemtic Name: 3-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanylpropanoate Openeye Name: 3-[1,3-dimethyl-2,6-dioxo-7-(p-tolylmethyl)purin-8-yl]sulfanylpropanoate CAS Name: 3-[[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-8-purinyl]thio]propanoate IUPAC Name: 3-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate Traditional Name: 3-[[2,6-diketo-1,3-dimethyl-7-(4-methylbenzyl)purin-8-yl]thio]propionate Formula: C18H19N4O4S- MolecularWeight: 387.43286

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCCC(=O)[O-])N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCCC(=O)[O-])N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C18H20N4O4S/c1-11-4-6-12(7-5-11)10-22-14-15(19-17(22)27-9-8-13(23)24)20(2)18(26)21(3)16(14)25/h4-7H,8-10H2,1-3H3,(H,23,24)/p-1