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

Systemtic Name: 3,7-dimethyl-1-[3-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylpropyl]purine-2,6-dione Openeye Name: 1-[3-[1-(4-isopropylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[[1-(4-propan-2-ylphenyl)-2-imidazolyl]thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylpropyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(1-p-cumenylimidazol-2-yl)thio]propyl]xanthine Formula: C22H26N6O2S MolecularWeight: 438.54584

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N6O2S/c1-15(2)16-6-8-17(9-7-16)27-12-10-23-21(27)31-13-5-11-28-20(29)18-19(24-14-25(18)3)26(4)22(28)30/h6-10,12,14-15H,5,11,13H2,1-4H3