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

Systemtic Name: 3,7-dimethyl-1-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[1-(m-tolyl)imidazol-2-yl]sulfanylpropyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[[1-(3-methylphenyl)-2-imidazolyl]thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[[1-(m-tolyl)imidazol-2-yl]thio]propyl]xanthine Formula: C20H22N6O2S MolecularWeight: 410.49268

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2C=CN=C2SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)N2C=CN=C2SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C20H22N6O2S/c1-14-6-4-7-15(12-14)25-10-8-21-19(25)29-11-5-9-26-18(27)16-17(22-13-23(16)2)24(3)20(26)28/h4,6-8,10,12-13H,5,9,11H2,1-3H3