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

Systemtic Name: 1-[3-(4,8-dimethylquinolin-2-yl)sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[(4,8-dimethyl-2-quinolyl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(4,8-dimethyl-2-quinolinyl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-(4,8-dimethylquinolin-2-yl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(4,8-dimethyl-2-quinolyl)thio]propyl]-3,7-dimethyl-xanthine Formula: C21H23N5O2S MolecularWeight: 409.50462

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1N=C(C=C2C)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=CC=CC2=C1N=C(C=C2C)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H23N5O2S/c1-13-7-5-8-15-14(2)11-16(23-17(13)15)29-10-6-9-26-20(27)18-19(22-12-24(18)3)25(4)21(26)28/h5,7-8,11-12H,6,9-10H2,1-4H3