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

Systemtic Name: 1-[3-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[[1-(3,4-dimethylphenyl)-2-imidazolyl]thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[[1-(3,4-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=C(C=C(C=C1)N2C=CN=C2SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C)C

Isomeric SMILES

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

InChI

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