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

Systemtic Name: 3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-(4-pentyl-1-piperazin-4-iumyl)-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-(4-pentylpiperazin-4-ium-1-yl)-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-(4-amylpiperazin-4-ium-1-yl)-3-methyl-7-(3-phenylpropyl)xanthine Formula: C24H35N6O2+ MolecularWeight: 439.5737

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H34N6O2/c1-3-4-8-13-28-15-17-29(18-16-28)23-25-21-20(22(31)26-24(32)27(21)2)30(23)14-9-12-19-10-6-5-7-11-19/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3,(H,26,31,32)/p+1