2-[6-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]hexan-2-yloxycarbonyl]benzoic acid

Systemtic Name: 2-[6-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]hexan-2-yloxycarbonyl]benzoic acid Openeye Name: 2-[5-(3,7-dimethyl-2,6-dioxo-purin-1-yl)-1-methyl-pentoxy]carbonylbenzoic acid CAS Name: 2-[6-(3,7-dimethyl-2,6-dioxo-1-purinyl)hexan-2-yloxy-oxomethyl]benzoic acid IUPAC Name: 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid Traditional Name: 2-[5-(2,6-diketo-3,7-dimethyl-purin-1-yl)-1-methyl-pentoxy]carbonylbenzoic acid Formula: C21H24N4O6 MolecularWeight: 428.43846

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)OC(=O)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)OC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H24N4O6/c1-13(31-20(29)15-10-5-4-9-14(15)19(27)28)8-6-7-11-25-18(26)16-17(22-12-23(16)2)24(3)21(25)30/h4-5,9-10,12-13H,6-8,11H2,1-3H3,(H,27,28)