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

Systemtic Name: 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[2-(4-morpholin-4-iumyl)ethylthio]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylthio)xanthine Formula: C20H26N5O3S+ MolecularWeight: 416.51714

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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=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC[NH+]3CCOCC3)CC4=CC=CC=C4

InChI

InChI=1S/C20H25N5O3S/c1-22-17-16(18(26)23(2)20(22)27)25(14-15-6-4-3-5-7-15)19(21-17)29-13-10-24-8-11-28-12-9-24/h3-7H,8-14H2,1-2H3/p+1