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

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-[(2,5-dimethylphenyl)methyl]-8-(4-isopentylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(3-methylbutyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(2,5-dimethylbenzyl)-8-(4-isoamylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C24H35N6O2+ MolecularWeight: 439.5737

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H34N6O2/c1-16(2)8-9-28-10-12-29(13-11-28)23-25-21-20(22(31)26-24(32)27(21)5)30(23)15-19-14-17(3)6-7-18(19)4/h6-7,14,16H,8-13,15H2,1-5H3,(H,26,31,32)/p+1