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

Systemtic Name: 3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 3-methyl-8-(4-phenethyl-1-piperazin-4-iumyl)-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-(4-phenethylpiperazin-4-ium-1-yl)xanthine Formula: C21H27N6O2+ MolecularWeight: 395.47808

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCC4=CC=CC=C4)CC=C

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCC4=CC=CC=C4)CC=C

InChI

InChI=1S/C21H26N6O2/c1-3-10-27-17-18(24(2)21(29)23-19(17)28)22-20(27)26-14-12-25(13-15-26)11-9-16-7-5-4-6-8-16/h3-8H,1,9-15H2,2H3,(H,23,28,29)/p+1