7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[2-(4-morpholin-4-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylthio)xanthine Formula: C20H25ClN5O3S+ MolecularWeight: 450.9622

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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=C(C=C4)Cl

Isomeric SMILES

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

InChI

InChI=1S/C20H24ClN5O3S/c1-23-17-16(18(27)24(2)20(23)28)26(13-14-3-5-15(21)6-4-14)19(22-17)30-12-9-25-7-10-29-11-8-25/h3-6H,7-13H2,1-2H3/p+1