4-[2,6-bis(oxidanylidene)-3-(phenylmethyl)-7-propyl-purin-8-yl]benzoic acid

Systemtic Name: 4-[2,6-bis(oxidanylidene)-3-(phenylmethyl)-7-propyl-purin-8-yl]benzoic acid Openeye Name: 4-(3-benzyl-2,6-dioxo-7-propyl-purin-8-yl)benzoic acid CAS Name: 4-[2,6-dioxo-3-(phenylmethyl)-7-propyl-8-purinyl]benzoic acid IUPAC Name: 4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzoic acid Traditional Name: 4-(3-benzyl-2,6-diketo-7-propyl-purin-8-yl)benzoic acid Formula: C22H20N4O4 MolecularWeight: 404.4186

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1C3=CC=C(C=C3)C(=O)O)N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

CCCN1C2=C(N=C1C3=CC=C(C=C3)C(=O)O)N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H20N4O4/c1-2-12-25-17-19(23-18(25)15-8-10-16(11-9-15)21(28)29)26(22(30)24-20(17)27)13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,28,29)(H,24,27,30)