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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[(4-phenyl-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(4-phenyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C25H25N7O2S MolecularWeight: 487.5767

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4C5=CC=CC=C5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4C5=CC=CC=C5

InChI

InChI=1S/C25H25N7O2S/c1-2-3-14-30-20(16-35-25-29-26-17-32(25)19-12-8-5-9-13-19)27-22-21(30)23(33)28-24(34)31(22)15-18-10-6-4-7-11-18/h4-13,17H,2-3,14-16H2,1H3,(H,28,33,34)