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

Systemtic Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 3-methyl-8-[4-(2-methylallyl)piperazin-4-ium-1-yl]-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(2-methylprop-2-enyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 3-methyl-8-[4-(2-methylallyl)piperazin-4-ium-1-yl]-7-(2-methylbenzyl)xanthine Formula: C22H29N6O2+ MolecularWeight: 409.50466

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2N4CC[NH+](CC4)CC(=C)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2N4CC[NH+](CC4)CC(=C)C)N(C(=O)NC3=O)C

InChI

InChI=1S/C22H28N6O2/c1-15(2)13-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-8-6-5-7-16(17)3/h5-8H,1,9-14H2,2-4H3,(H,24,29,30)/p+1