[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-bromanylbenzoate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-bromanylbenzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4-bromobenzoate CAS Name: 4-bromobenzoic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-bromobenzoate Traditional Name: 4-bromobenzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C19H21BrN4O4 MolecularWeight: 449.29844

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21BrN4O4/c1-3-5-10-24-16-15(17(25)22-19(24)27)23(4-2)14(21-16)11-28-18(26)12-6-8-13(20)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,22,25,27)