3-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 3-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-1-piperazine-1,4-diiumyl)methyl]-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 3-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 3-methyl-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-(1-naphthylmethyl)xanthine Formula: C23H28N6O2+2 MolecularWeight: 420.50742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC[NH+](CC1)CC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CC[NH+](CC1)CC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C

InChI

InChI=1S/C23H26N6O2/c1-26-10-12-28(13-11-26)15-19-24-21-20(22(30)25-23(31)27(21)2)29(19)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9H,10-15H2,1-2H3,(H,25,30,31)/p+2