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

Systemtic Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]purine-2,6-dione Openeye Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylsulfanyl]purine-2,6-dione CAS Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitro-1-imidazolyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]purine-2,6-dione Traditional Name: 7-(4-bromobenzyl)-1,3-dimethyl-8-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylthio]xanthine Formula: C20H20BrN7O4S MolecularWeight: 534.3863

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20BrN7O4S/c1-12-22-10-15(28(31)32)26(12)8-9-33-19-23-17-16(18(29)25(3)20(30)24(17)2)27(19)11-13-4-6-14(21)7-5-13/h4-7,10H,8-9,11H2,1-3H3