7-[(2-chlorophenyl)methyl]-3-methyl-8-(1-phenylethylamino)-5H-purin-7-ium-2,6-dione

Systemtic Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(1-phenylethylamino)-5H-purin-7-ium-2,6-dione Openeye Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(1-phenylethylamino)-5H-purin-7-ium-2,6-dione CAS Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(1-phenylethylamino)-5H-purin-7-ium-2,6-dione IUPAC Name: 7-[(2-chlorophenyl)methyl]-3-methyl-8-(1-phenylethylamino)-5H-purin-7-ium-2,6-dione Traditional Name: 7-(2-chlorobenzyl)-3-methyl-8-(1-phenylethylamino)-5H-purin-7-ium-2,6-quinone Formula: C21H21ClN5O2+ MolecularWeight: 410.87674

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CC4=CC=CC=C4Cl

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=[N+](C3C(=O)NC(=O)N(C3=N2)C)CC4=CC=CC=C4Cl

InChI

InChI=1S/C21H20ClN5O2/c1-13(14-8-4-3-5-9-14)23-20-24-18-17(19(28)25-21(29)26(18)2)27(20)12-15-10-6-7-11-16(15)22/h3-11,13,17H,12H2,1-2H3,(H,25,28,29)/p+1