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

Systemtic Name: 3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]-7-phenethyl-purine-2,6-dione Openeye Name: 8-(4-isopentylpiperazin-4-ium-1-yl)-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-8-[4-(3-methylbutyl)-1-piperazin-4-iumyl]-7-phenethylpurine-2,6-dione IUPAC Name: 3-methyl-8-[4-(3-methylbutyl)piperazin-4-ium-1-yl]-7-phenethylpurine-2,6-dione Traditional Name: 8-(4-isoamylpiperazin-4-ium-1-yl)-3-methyl-7-phenethyl-xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC(C)CC[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C23H32N6O2/c1-17(2)9-11-27-13-15-28(16-14-27)22-24-20-19(21(30)25-23(31)26(20)3)29(22)12-10-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,25,30,31)/p+1