1-[3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[[1-(3,5-dimethylphenyl)-2-imidazolyl]thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[[1-(3,5-dimethylphenyl)imidazol-2-yl]thio]propyl]-3,7-dimethyl-xanthine Formula: C21H24N6O2S MolecularWeight: 424.51926

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C21H24N6O2S/c1-14-10-15(2)12-16(11-14)26-8-6-22-20(26)30-9-5-7-27-19(28)17-18(23-13-24(17)3)25(4)21(27)29/h6,8,10-13H,5,7,9H2,1-4H3