1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-purine-2,6-dione

Systemtic Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-purine-2,6-dione Openeye Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-purine-2,6-dione CAS Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-[(3-methyl-5-nitro-4-imidazolyl)thio]purine-2,6-dione IUPAC Name: 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione Traditional Name: 1-(4-chlorobenzyl)-3,7-dimethyl-8-[(3-methyl-5-nitro-imidazol-4-yl)thio]xanthine Formula: C18H16ClN7O4S MolecularWeight: 461.88214

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC(=C1SC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

CN1C=NC(=C1SC2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H16ClN7O4S/c1-22-9-20-14(26(29)30)16(22)31-17-21-13-12(23(17)2)15(27)25(18(28)24(13)3)8-10-4-6-11(19)7-5-10/h4-7,9H,8H2,1-3H3