8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-(4-butyl-1-piperazin-4-iumyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(4-butylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[NH+]1CCN(CC1)C2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CCCC[NH+]1CCN(CC1)C2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

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