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

Systemtic Name: 3-methyl-7-phenethyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 3-methyl-7-phenethyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 3-methyl-7-phenethyl-8-(4-phenethyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-phenethyl-8-(4-phenethylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-phenethyl-8-(4-phenethylpiperazin-4-ium-1-yl)xanthine Formula: C26H31N6O2+ MolecularWeight: 459.56334

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCC4=CC=CC=C4)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCC4=CC=CC=C4)CCC5=CC=CC=C5

InChI

InChI=1S/C26H30N6O2/c1-29-23-22(24(33)28-26(29)34)32(15-13-21-10-6-3-7-11-21)25(27-23)31-18-16-30(17-19-31)14-12-20-8-4-2-5-9-20/h2-11H,12-19H2,1H3,(H,28,33,34)/p+1