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

Systemtic Name: 3,7-dimethyl-1-[3-(4-methylquinolin-2-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[(4-methyl-2-quinolyl)sulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(4-methyl-2-quinolinyl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(4-methylquinolin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(4-methyl-2-quinolyl)thio]propyl]xanthine Formula: C20H21N5O2S MolecularWeight: 395.47804

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC2=CC=CC=C12)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=CC(=NC2=CC=CC=C12)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C20H21N5O2S/c1-13-11-16(22-15-8-5-4-7-14(13)15)28-10-6-9-25-19(26)17-18(21-12-23(17)2)24(3)20(25)27/h4-5,7-8,11-12H,6,9-10H2,1-3H3