1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(1-naphthylmethyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(1-naphthalenylmethyl)-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(1-naphthylmethyl)-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C24H28N5O2+ MolecularWeight: 418.51142

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=CC=CC5=CC=CC=C54

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCCCC3)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C24H27N5O2/c1-26-22-21(23(30)27(2)24(26)31)29(20(25-22)16-28-13-6-3-7-14-28)15-18-11-8-10-17-9-4-5-12-19(17)18/h4-5,8-12H,3,6-7,13-16H2,1-2H3/p+1