3-methyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 3-methyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 3-methyl-8-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 3-methyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 3-methyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-(1-naphthylmethyl)xanthine Formula: C24H28N5O2+ MolecularWeight: 418.51142

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C

Isomeric SMILES

C[C@H]1CCC[NH+](C1)CC2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C

InChI

InChI=1S/C24H27N5O2/c1-16-7-6-12-28(13-16)15-20-25-22-21(23(30)26-24(31)27(22)2)29(20)14-18-10-5-9-17-8-3-4-11-19(17)18/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H,26,30,31)/p+1/t16-/m0/s1