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

Systemtic Name: 7-butyl-8-[(5-oxidanylidene-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(5-keto-4-propyl-1H-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C22H27N7O3S MolecularWeight: 469.55988

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NNC(=O)N4CCC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NNC(=O)N4CCC

InChI

InChI=1S/C22H27N7O3S/c1-3-5-12-27-16(14-33-22-26-25-21(32)28(22)11-4-2)23-18-17(27)19(30)24-20(31)29(18)13-15-9-7-6-8-10-15/h6-10H,3-5,11-14H2,1-2H3,(H,25,32)(H,24,30,31)