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

Systemtic Name: 8-[2-(4-tert-butylphenyl)-2-oxidanylidene-ethyl]sulfanyl-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-[2-(4-tert-butylphenyl)-2-oxo-ethyl]sulfanyl-3,7-dimethyl-purine-2,6-dione CAS Name: 8-[[2-(4-tert-butylphenyl)-2-oxoethyl]thio]-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-3,7-dimethylpurine-2,6-dione Traditional Name: 8-[[2-(4-tert-butylphenyl)-2-keto-ethyl]thio]-3,7-dimethyl-xanthine Formula: C19H22N4O3S MolecularWeight: 386.46798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)CSC2=NC3=C(N2C)C(=O)NC(=O)N3C

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CSC2=NC3=C(N2C)C(=O)NC(=O)N3C

InChI

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