(4-bromophenyl) 3-[3-butyl-7-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-8-yl]propanoate

Systemtic Name: (4-bromophenyl) 3-[3-butyl-7-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-8-yl]propanoate Openeye Name: (4-bromophenyl) 3-(3-butyl-7-isobutyl-2,6-dioxo-purin-8-yl)propanoate CAS Name: 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-8-purinyl]propanoic acid (4-bromophenyl) ester IUPAC Name: (4-bromophenyl) 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate Traditional Name: 3-(3-butyl-7-isobutyl-2,6-diketo-purin-8-yl)propionic acid (4-bromophenyl) ester Formula: C22H27BrN4O4 MolecularWeight: 491.37818

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)OC3=CC=C(C=C3)Br)CC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCC(=O)OC3=CC=C(C=C3)Br)CC(C)C

InChI

InChI=1S/C22H27BrN4O4/c1-4-5-12-26-20-19(21(29)25-22(26)30)27(13-14(2)3)17(24-20)10-11-18(28)31-16-8-6-15(23)7-9-16/h6-9,14H,4-5,10-13H2,1-3H3,(H,25,29,30)