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

Systemtic Name: 3-methyl-7-(phenylmethyl)-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-benzyl-3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-(phenylmethyl)-8-[2-(1-piperidin-1-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 7-benzyl-3-methyl-8-(2-piperidin-1-ium-1-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-benzyl-3-methyl-8-(2-piperidin-1-ium-1-ylethylthio)xanthine Formula: C20H26N5O2S+ MolecularWeight: 400.51774

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCCCC3)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O2S/c1-23-17-16(18(26)22-19(23)27)25(14-15-8-4-2-5-9-15)20(21-17)28-13-12-24-10-6-3-7-11-24/h2,4-5,8-9H,3,6-7,10-14H2,1H3,(H,22,26,27)/p+1