3-[2,6-bis(oxidanylidene)-1-(phenylmethyl)-7H-purin-3-yl]-2-methyl-benzoic acid

Systemtic Name: 3-[2,6-bis(oxidanylidene)-1-(phenylmethyl)-7H-purin-3-yl]-2-methyl-benzoic acid Openeye Name: 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methyl-benzoic acid CAS Name: 3-[2,6-dioxo-1-(phenylmethyl)-7H-purin-3-yl]-2-methylbenzoic acid IUPAC Name: 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoic acid Traditional Name: 3-(1-benzyl-2,6-diketo-7H-purin-3-yl)-2-methyl-benzoic acid Formula: C20H16N4O4 MolecularWeight: 376.36544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1N2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3)C(=O)O

Isomeric SMILES

CC1=C(C=CC=C1N2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3)C(=O)O

InChI

InChI=1S/C20H16N4O4/c1-12-14(19(26)27)8-5-9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)