[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-(3-bromanylphenoxy)ethanoate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-(3-bromanylphenoxy)ethanoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 2-(3-bromophenoxy)acetate CAS Name: 2-(3-bromophenoxy)acetic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(3-bromophenoxy)acetate Traditional Name: 2-(3-bromophenoxy)acetic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H25BrN4O5 MolecularWeight: 493.351

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)COC3=CC(=CC=C3)Br)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)COC3=CC(=CC=C3)Br)CCC

InChI

InChI=1S/C21H25BrN4O5/c1-3-5-10-26-19-18(20(28)24-21(26)29)25(9-4-2)16(23-19)12-31-17(27)13-30-15-8-6-7-14(22)11-15/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H,24,28,29)