1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[2-(4-morpholin-4-iumyl)ethylthio]-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylthio)-7-(1-naphthylmethyl)xanthine Formula: C24H28N5O3S+ MolecularWeight: 466.57582

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC[NH+]3CCOCC3)CC4=CC=CC5=CC=CC=C54

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC[NH+]3CCOCC3)CC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C24H27N5O3S/c1-26-21-20(22(30)27(2)24(26)31)29(16-18-8-5-7-17-6-3-4-9-19(17)18)23(25-21)33-15-12-28-10-13-32-14-11-28/h3-9H,10-16H2,1-2H3/p+1