1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-phenethyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-phenethyl-purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-phenethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)-7-phenethylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-phenethylpurine-2,6-dione Traditional Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-phenethyl-xanthine Formula: C20H27N6O2+ MolecularWeight: 383.46738

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N6O2/c1-22-11-13-25(14-12-22)19-21-17-16(18(27)24(3)20(28)23(17)2)26(19)10-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3/p+1