7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]purine-2,6-dione

Systemtic Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitro-1-imidazolyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]purine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylthio]xanthine Formula: C20H20ClN7O4S MolecularWeight: 489.9353

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(N1CCSC2=NC3=C(N2CC4=CC(=CC=C4)Cl)C(=O)N(C(=O)N3C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=NC=C(N1CCSC2=NC3=C(N2CC4=CC(=CC=C4)Cl)C(=O)N(C(=O)N3C)C)[N+](=O)[O-]

InChI

InChI=1S/C20H20ClN7O4S/c1-12-22-10-15(28(31)32)26(12)7-8-33-19-23-17-16(18(29)25(3)20(30)24(17)2)27(19)11-13-5-4-6-14(21)9-13/h4-6,9-10H,7-8,11H2,1-3H3