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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(4-isopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[(4-propan-2-yl-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(4-isopropyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C22H27N7O2S MolecularWeight: 453.56048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4C(C)C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4C(C)C

InChI

InChI=1S/C22H27N7O2S/c1-4-5-11-27-17(13-32-22-26-23-14-29(22)15(2)3)24-19-18(27)20(30)25-21(31)28(19)12-16-9-7-6-8-10-16/h6-10,14-15H,4-5,11-13H2,1-3H3,(H,25,30,31)