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

Systemtic Name: 1-[3-[1-(3-chloranyl-2-methyl-phenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[1-(3-chloro-2-methyl-phenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[[1-(3-chloro-2-methylphenyl)-2-imidazolyl]thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[[1-(3-chloro-2-methyl-phenyl)imidazol-2-yl]thio]propyl]-3,7-dimethyl-xanthine Formula: C20H21ClN6O2S MolecularWeight: 444.93774

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)N2C=CN=C2SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=C(C=CC=C1Cl)N2C=CN=C2SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C20H21ClN6O2S/c1-13-14(21)6-4-7-15(13)26-10-8-22-19(26)30-11-5-9-27-18(28)16-17(23-12-24(16)2)25(3)20(27)29/h4,6-8,10,12H,5,9,11H2,1-3H3