7-butyl-3-(phenylmethyl)-8-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(5-isopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(5-isopropyl-1H-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=NNC(=N4)C(C)C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NNC(=N4)C(C)C

InChI

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