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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-bromanylbenzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 4-bromobenzoate CAS Name: 4-bromobenzoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-bromobenzoate Traditional Name: 4-bromobenzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C20H23BrN4O4 MolecularWeight: 463.32502

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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)CCC

Isomeric SMILES

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

InChI

InChI=1S/C20H23BrN4O4/c1-3-5-11-25-17-16(18(26)23-20(25)28)24(10-4-2)15(22-17)12-29-19(27)13-6-8-14(21)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,23,26,28)