3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 3,7-dimethyl-8-piperazin-4-ium-1-yl-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 3,7-dimethyl-1-(4-methylbenzyl)-8-piperazin-4-ium-1-yl-xanthine Formula: C19H25N6O2+ MolecularWeight: 369.4408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)N4CC[NH2+]CC4)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)N4CC[NH2+]CC4)N(C2=O)C

InChI

InChI=1S/C19H24N6O2/c1-13-4-6-14(7-5-13)12-25-17(26)15-16(23(3)19(25)27)21-18(22(15)2)24-10-8-20-9-11-24/h4-7,20H,8-12H2,1-3H3/p+1