tert-butyl 2-[7-[(4-nitrophenyl)methyl]-6-oxidanylidene-2-(pent-4-enoylamino)-3H-purin-9-ium-9-yl]ethanoate bromide

Systemtic Name: tert-butyl 2-[7-[(4-nitrophenyl)methyl]-6-oxidanylidene-2-(pent-4-enoylamino)-3H-purin-9-ium-9-yl]ethanoate bromide Openeye Name: tert-butyl 2-[7-[(4-nitrophenyl)methyl]-6-oxo-2-(pent-4-enoylamino)-3H-purin-9-ium-9-yl]acetate bromide CAS Name: 2-[7-[(4-nitrophenyl)methyl]-6-oxo-2-(1-oxopent-4-enylamino)-3H-purin-9-ium-9-yl]acetic acid tert-butyl ester bromide IUPAC Name: tert-butyl 2-[7-[(4-nitrophenyl)methyl]-6-oxo-2-(pent-4-enoylamino)-3H-purin-9-ium-9-yl]acetate bromide Traditional Name: 2-[6-keto-7-(4-nitrobenzyl)-2-(pent-4-enoylamino)-3H-purin-9-ium-9-yl]acetic acid tert-butyl ester bromide Formula: C23H27BrN6O6 MolecularWeight: 563.40108

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C[N+]1=CN(C2=C1NC(=NC2=O)NC(=O)CCC=C)CC3=CC=C(C=C3)[N+](=O)[O-].[Br-]

Isomeric SMILES

CC(C)(C)OC(=O)C[N+]1=CN(C2=C1NC(=NC2=O)NC(=O)CCC=C)CC3=CC=C(C=C3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C23H26N6O6.BrH/c1-5-6-7-17(30)24-22-25-20-19(21(32)26-22)27(12-15-8-10-16(11-9-15)29(33)34)14-28(20)13-18(31)35-23(2,3)4;/h5,8-11,14H,1,6-7,12-13H2,2-4H3,(H-,24,25,26,30,32);1H