8-[2-(4-tert-butylphenyl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione bromide

Systemtic Name: 8-[2-(4-tert-butylphenyl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione bromide Openeye Name: 8-[2-(4-tert-butylphenyl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione bromide CAS Name: 8-[[2-(4-tert-butylphenyl)-2-oxoethyl]thio]-1,3-dimethyl-7H-purine-2,6-dione bromide IUPAC Name: 8-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione bromide Traditional Name: 8-[[2-(4-tert-butylphenyl)-2-keto-ethyl]thio]-1,3-dimethyl-7H-purine-2,6-quinone bromide Formula: C19H22BrN4O3S- MolecularWeight: 466.37198

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)CSC2=NC3=C(N2)C(=O)N(C(=O)N3C)C.[Br-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CSC2=NC3=C(N2)C(=O)N(C(=O)N3C)C.[Br-]

InChI

InChI=1S/C19H22N4O3S.BrH/c1-19(2,3)12-8-6-11(7-9-12)13(24)10-27-17-20-14-15(21-17)22(4)18(26)23(5)16(14)25;/h6-9H,10H2,1-5H3,(H,20,21);1H/p-1