[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 3-bromanyl-1H-indole-2-carboxylate

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 3-bromanyl-1H-indole-2-carboxylate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 3-bromo-1H-indole-2-carboxylate CAS Name: 3-bromo-1H-indole-2-carboxylic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-bromo-1H-indole-2-carboxylate Traditional Name: 3-bromo-1H-indole-2-carboxylic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C21H22BrN5O4 MolecularWeight: 488.33448

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=C(C4=CC=CC=C4N3)Br)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=C(C4=CC=CC=C4N3)Br)CC

InChI

InChI=1S/C21H22BrN5O4/c1-3-5-10-27-18-17(19(28)25-21(27)30)26(4-2)14(24-18)11-31-20(29)16-15(22)12-8-6-7-9-13(12)23-16/h6-9,23H,3-5,10-11H2,1-2H3,(H,25,28,30)