3,7-dimethyl-1-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[(4,6,8-trimethyl-2-quinolyl)sulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(4,6,8-trimethyl-2-quinolinyl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(4,6,8-trimethyl-2-quinolyl)thio]propyl]xanthine Formula: C22H25N5O2S MolecularWeight: 423.5312

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C(=C1)C(=CC(=N2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C)C)C

Isomeric SMILES

CC1=CC(=C2C(=C1)C(=CC(=N2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C)C)C

InChI

InChI=1S/C22H25N5O2S/c1-13-9-15(3)18-16(10-13)14(2)11-17(24-18)30-8-6-7-27-21(28)19-20(23-12-25(19)4)26(5)22(27)29/h9-12H,6-8H2,1-5H3