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

Systemtic Name: 7-butyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-butyl-3-methyl-8-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-butyl-3-methyl-8-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-butyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-butyl-3-methyl-8-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C22H31N6O2+ MolecularWeight: 411.52054

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4C)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4C)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H30N6O2/c1-4-5-10-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)15-17-9-7-6-8-16(17)2/h6-9H,4-5,10-15H2,1-3H3,(H,24,29,30)/p+1