8-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,9-trimethyl-purine-2,6-dione

Systemtic Name: 8-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,9-trimethyl-purine-2,6-dione Openeye Name: 8-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,9-trimethyl-purine-2,6-dione CAS Name: 8-[(2,5-dimethylphenyl)methylthio]-1,3,9-trimethylpurine-2,6-dione IUPAC Name: 8-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,9-trimethylpurine-2,6-dione Traditional Name: 8-[(2,5-dimethylbenzyl)thio]-1,3,9-trimethyl-xanthine Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CSC2=NC3=C(N2C)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=C(C=C1)C)CSC2=NC3=C(N2C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C17H20N4O2S/c1-10-6-7-11(2)12(8-10)9-24-16-18-13-14(19(16)3)20(4)17(23)21(5)15(13)22/h6-8H,9H2,1-5H3