3,7-dimethyl-1-[3-(4-phenethylpiperazin-1-ium-1-yl)propyl]purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCC[NH+]3CCN(CC3)CCC4=CC=CC=C4

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCC[NH+]3CCN(CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C22H30N6O2/c1-24-17-23-20-19(24)21(29)28(22(30)25(20)2)11-6-10-26-13-15-27(16-14-26)12-9-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3/p+1