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

Systemtic Name: 7-butyl-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-butyl-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-butyl-3-methyl-8-[4-(3-phenylpropyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-butyl-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-butyl-3-methyl-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CCCC4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CCCC4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H32N6O2/c1-3-4-13-29-19-20(26(2)23(31)25-21(19)30)24-22(29)28-16-14-27(15-17-28)12-8-11-18-9-6-5-7-10-18/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H,25,30,31)/p+1