3-butyl-7-(3-methylbutyl)-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 3-butyl-7-(3-methylbutyl)-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-butyl-7-isopentyl-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione CAS Name: 3-butyl-7-(3-methylbutyl)-8-[(1H-1,2,4-triazol-5-ylthio)methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-(3-methylbutyl)-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-butyl-7-isoamyl-8-[(1H-1,2,4-triazol-5-ylthio)methyl]xanthine Formula: C17H25N7O2S MolecularWeight: 391.4911

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=NN3)CCC(C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC=NN3)CCC(C)C

InChI

InChI=1S/C17H25N7O2S/c1-4-5-7-24-14-13(15(25)21-17(24)26)23(8-6-11(2)3)12(20-14)9-27-16-18-10-19-22-16/h10-11H,4-9H2,1-3H3,(H,18,19,22)(H,21,25,26)