3-butyl-7-methyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-methyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[(4-phenyl-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[(4-phenyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C19H21N7O2S MolecularWeight: 411.48074

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=CN3C4=CC=CC=C4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=CN3C4=CC=CC=C4)C

InChI

InChI=1S/C19H21N7O2S/c1-3-4-10-25-16-15(17(27)22-18(25)28)24(2)14(21-16)11-29-19-23-20-12-26(19)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,22,27,28)