1-[3-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 1-[3-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[3-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[3-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)thio]propyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[3-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[3-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)thio]propyl]-3,7-dimethyl-xanthine Formula: C19H27N7O2S MolecularWeight: 417.52838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2CCCCC2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=NN=C(N1C2CCCCC2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C19H27N7O2S/c1-13-21-22-18(26(13)14-8-5-4-6-9-14)29-11-7-10-25-17(27)15-16(20-12-23(15)2)24(3)19(25)28/h12,14H,4-11H2,1-3H3