N-[6-oxidanylidene-7,9-bis(phenylmethyl)-3H-purin-9-ium-2-yl]ethanamide bromide

Systemtic Name: N-[6-oxidanylidene-7,9-bis(phenylmethyl)-3H-purin-9-ium-2-yl]ethanamide bromide Openeye Name: N-(7,9-dibenzyl-6-oxo-3H-purin-9-ium-2-yl)acetamide bromide CAS Name: N-[6-oxo-7,9-bis(phenylmethyl)-3H-purin-9-ium-2-yl]acetamide bromide IUPAC Name: N-(7,9-dibenzyl-6-oxo-3H-purin-9-ium-2-yl)acetamide bromide Traditional Name: N-(7,9-dibenzyl-6-keto-3H-purin-9-ium-2-yl)acetamide bromide Formula: C21H20BrN5O2 MolecularWeight: 454.3198

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=NC(=O)C2=C(N1)[N+](=CN2CC3=CC=CC=C3)CC4=CC=CC=C4.[Br-]

Isomeric SMILES

CC(=O)NC1=NC(=O)C2=C(N1)[N+](=CN2CC3=CC=CC=C3)CC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C21H19N5O2.BrH/c1-15(27)22-21-23-19-18(20(28)24-21)25(12-16-8-4-2-5-9-16)14-26(19)13-17-10-6-3-7-11-17;/h2-11,14H,12-13H2,1H3,(H-,22,23,24,27,28);1H