4-[2-acetamido-6-oxidanylidene-9-(phenylmethyl)-3H-purin-9-ium-7-yl]butyl ethanoate bromide

Systemtic Name: 4-[2-acetamido-6-oxidanylidene-9-(phenylmethyl)-3H-purin-9-ium-7-yl]butyl ethanoate bromide Openeye Name: 4-(2-acetamido-9-benzyl-6-oxo-3H-purin-9-ium-7-yl)butyl acetate bromide CAS Name: acetic acid 4-[2-acetamido-6-oxo-9-(phenylmethyl)-3H-purin-9-ium-7-yl]butyl ester bromide IUPAC Name: 4-(2-acetamido-9-benzyl-6-oxo-3H-purin-9-ium-7-yl)butyl acetate bromide Traditional Name: acetic acid 4-(2-acetamido-9-benzyl-6-keto-3H-purin-9-ium-7-yl)butyl ester bromide Formula: C20H24BrN5O4 MolecularWeight: 478.33966

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=NC(=O)C2=C(N1)[N+](=CN2CCCCOC(=O)C)CC3=CC=CC=C3.[Br-]

Isomeric SMILES

CC(=O)NC1=NC(=O)C2=C(N1)[N+](=CN2CCCCOC(=O)C)CC3=CC=CC=C3.[Br-]

InChI

InChI=1S/C20H23N5O4.BrH/c1-14(26)21-20-22-18-17(19(28)23-20)24(10-6-7-11-29-15(2)27)13-25(18)12-16-8-4-3-5-9-16;/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H-,21,22,23,26,28);1H