1,3-dimethyl-7-(phenylmethyl)-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C21H28N5O2S+ MolecularWeight: 414.54432

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC[NH+]3CCCCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC[NH+]3CCCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H27N5O2S/c1-23-18-17(19(27)24(2)21(23)28)26(15-16-9-5-3-6-10-16)20(22-18)29-14-13-25-11-7-4-8-12-25/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3/p+1