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

Systemtic Name: 3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-(4-isopentylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-(3-methylbutyl)-1-piperazin-4-iumyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-benzyl-8-(4-isoamylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C22H31N6O2+ MolecularWeight: 411.52054

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC(C)CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H30N6O2/c1-16(2)9-10-26-11-13-27(14-12-26)21-23-19-18(20(29)24-22(30)25(19)3)28(21)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,24,29,30)/p+1