1,3-dimethyl-8-[(4-methylpiperazin-4-ium-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)CC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)CC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

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