[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 5-chloranyl-1-benzofuran-2-carboxylate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 5-chloranyl-1-benzofuran-2-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 5-chlorobenzofuran-2-carboxylate CAS Name: 5-chloro-2-benzofurancarboxylic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-chloro-1-benzofuran-2-carboxylate Traditional Name: 5-chlorocoumarilic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H21ClN4O5 MolecularWeight: 444.86824

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC4=C(O3)C=CC(=C4)Cl)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC4=C(O3)C=CC(=C4)Cl)CC

InChI

InChI=1S/C21H21ClN4O5/c1-3-5-8-26-18-17(19(27)24-21(26)29)25(4-2)16(23-18)11-30-20(28)15-10-12-9-13(22)6-7-14(12)31-15/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,24,27,29)