1,3-dimethyl-7-[3-[(3-methylphenyl)amino]-2-oxidanyl-propyl]-9H-purin-7-ium-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[3-[(3-methylphenyl)amino]-2-oxidanyl-propyl]-9H-purin-7-ium-2,6-dione Openeye Name: 7-[2-hydroxy-3-(3-methylanilino)propyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione CAS Name: 7-[2-hydroxy-3-(3-methylanilino)propyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(3-methylanilino)propyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione Traditional Name: 7-[2-hydroxy-3-(m-toluidino)propyl]-1,3-dimethyl-9H-purin-7-ium-2,6-quinone Formula: C17H22N5O3+ MolecularWeight: 344.38828

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NCC(C[N+]2=CNC3=C2C(=O)N(C(=O)N3C)C)O

Isomeric SMILES

CC1=CC(=CC=C1)NCC(C[N+]2=CNC3=C2C(=O)N(C(=O)N3C)C)O

InChI

InChI=1S/C17H21N5O3/c1-11-5-4-6-12(7-11)18-8-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2/h4-7,10,13,18,23H,8-9H2,1-3H3/p+1