7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3-methyl-5H-purin-7-ium-2,6-dione

Systemtic Name: 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3-methyl-5H-purin-7-ium-2,6-dione Openeye Name: 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3-methyl-5H-purin-7-ium-2,6-dione CAS Name: 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3-methyl-5H-purin-7-ium-2,6-dione IUPAC Name: 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3-methyl-5H-purin-7-ium-2,6-dione Traditional Name: 7-(2-chlorobenzyl)-3-methyl-8-(p-anisylamino)-5H-purin-7-ium-2,6-quinone Formula: C21H21ClN5O3+ MolecularWeight: 426.87614

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=NC(=[N+](C2C(=O)NC1=O)CC3=CC=CC=C3Cl)NCC4=CC=C(C=C4)OC

Isomeric SMILES

CN1C2=NC(=[N+](C2C(=O)NC1=O)CC3=CC=CC=C3Cl)NCC4=CC=C(C=C4)OC

InChI

InChI=1S/C21H20ClN5O3/c1-26-18-17(19(28)25-21(26)29)27(12-14-5-3-4-6-16(14)22)20(24-18)23-11-13-7-9-15(30-2)10-8-13/h3-10,17H,11-12H2,1-2H3,(H,25,28,29)/p+1