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

Systemtic Name: 3,7-dimethyl-1-[3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-[3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-[3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]propyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-[3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-[3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]propyl]xanthine Formula: C19H21N7O2S MolecularWeight: 411.48074

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=CC=CC=C2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=NN=C(N1C2=CC=CC=C2)SCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C19H21N7O2S/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/h4-6,8-9,12H,7,10-11H2,1-3H3