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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CCC4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CCC4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C22H30N6O2/c1-3-4-11-28-18-19(25(2)22(30)24-20(18)29)23-21(28)27-15-13-26(14-16-27)12-10-17-8-6-5-7-9-17/h5-9H,3-4,10-16H2,1-2H3,(H,24,29,30)/p+1