3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-(4-methyl-1-piperazin-4-iumyl)-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(1-naphthylmethyl)xanthine Formula: C22H25N6O2+ MolecularWeight: 405.4729

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H24N6O2/c1-25-10-12-27(13-11-25)21-23-19-18(20(29)24-22(30)26(19)2)28(21)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9H,10-14H2,1-2H3,(H,24,29,30)/p+1