[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 5-bromanyl-2-chloranyl-benzoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 5-bromanyl-2-chloranyl-benzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 5-bromo-2-chloro-benzoate CAS Name: 5-bromo-2-chlorobenzoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 5-bromo-2-chlorobenzoate Traditional Name: 5-bromo-2-chloro-benzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C20H22BrClN4O4 MolecularWeight: 497.77008

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22BrClN4O4/c1-3-5-9-26-17-16(18(27)24-20(26)29)25(8-4-2)15(23-17)11-30-19(28)13-10-12(21)6-7-14(13)22/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,24,27,29)