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

Systemtic Name: 3-butyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(4-phenyl-1,2,4-triazol-3-yl)thio]methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(4-phenyl-1,2,4-triazol-3-yl)thio]methyl]-7-propyl-xanthine Formula: C21H25N7O2S MolecularWeight: 439.5339

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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)CCC

Isomeric SMILES

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

InChI

InChI=1S/C21H25N7O2S/c1-3-5-12-27-18-17(19(29)24-20(27)30)26(11-4-2)16(23-18)13-31-21-25-22-14-28(21)15-9-7-6-8-10-15/h6-10,14H,3-5,11-13H2,1-2H3,(H,24,29,30)