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

Systemtic Name: 3,7-dimethyl-1-[3-(3-methylquinoxalin-2-yl)sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-(3-methylquinoxalin-2-yl)sulfanylpropyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(3-methyl-2-quinoxalinyl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-(3-methylquinoxalin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(3-methylquinoxalin-2-yl)thio]propyl]xanthine Formula: C19H20N6O2S MolecularWeight: 396.4661

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CC=CC=C2N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=NC2=CC=CC=C2N=C1SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C19H20N6O2S/c1-12-17(22-14-8-5-4-7-13(14)21-12)28-10-6-9-25-18(26)15-16(20-11-23(15)2)24(3)19(25)27/h4-5,7-8,11H,6,9-10H2,1-3H3