4-[1,3-bis(cyclohexylmethyl)-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzoic acid

Systemtic Name: 4-[1,3-bis(cyclohexylmethyl)-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzoic acid Openeye Name: 4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]benzoic acid CAS Name: 4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]benzoic acid IUPAC Name: 4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]benzoic acid Traditional Name: 4-[1,3-bis(cyclohexylmethyl)-2,6-diketo-7H-purin-8-yl]benzoic acid Formula: C26H32N4O4 MolecularWeight: 464.55668

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CN2C3=C(C(=O)N(C2=O)CC4CCCCC4)NC(=N3)C5=CC=C(C=C5)C(=O)O

Isomeric SMILES

C1CCC(CC1)CN2C3=C(C(=O)N(C2=O)CC4CCCCC4)NC(=N3)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C26H32N4O4/c31-24-21-23(28-22(27-21)19-11-13-20(14-12-19)25(32)33)29(15-17-7-3-1-4-8-17)26(34)30(24)16-18-9-5-2-6-10-18/h11-14,17-18H,1-10,15-16H2,(H,27,28)(H,32,33)