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

Systemtic Name: 3-methyl-7-(3-methylbutyl)-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-isopentyl-3-methyl-8-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 3-methyl-7-(3-methylbutyl)-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-methylbutyl)-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-isoamyl-3-methyl-8-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CCC(C)C)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC4=C(N3CCC(C)C)C(=O)NC(=O)N4C

InChI

InChI=1S/C23H32N6O2/c1-16(2)8-9-29-19-20(26(4)23(31)25-21(19)30)24-22(29)28-12-10-27(11-13-28)15-18-7-5-6-17(3)14-18/h5-7,14,16H,8-13,15H2,1-4H3,(H,25,30,31)/p+1