7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-(2,5-dimethylbenzyl)-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H27N6O2+ MolecularWeight: 383.46738

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN2C3=C(N=C2N4CC[NH+](CC4)C)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H26N6O2/c1-13-5-6-14(2)15(11-13)12-26-16-17(24(4)20(28)22-18(16)27)21-19(26)25-9-7-23(3)8-10-25/h5-6,11H,7-10,12H2,1-4H3,(H,22,27,28)/p+1