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

Systemtic Name: 3-methyl-7-(3-phenylpropyl)-8-(4-propylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 3-methyl-7-(3-phenylpropyl)-8-(4-propylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 3-methyl-7-(3-phenylpropyl)-8-(4-propyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-(3-phenylpropyl)-8-(4-propylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-phenylpropyl)-8-(4-propylpiperazin-4-ium-1-yl)xanthine Formula: C22H31N6O2+ MolecularWeight: 411.52054

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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