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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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