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

Systemtic Name: 7-butyl-8-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(4-ethyl-1,2,4-triazol-3-yl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(4-ethyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C21H25N7O2S MolecularWeight: 439.5339

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4CC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=CN4CC

InChI

InChI=1S/C21H25N7O2S/c1-3-5-11-27-16(13-31-21-25-22-14-26(21)4-2)23-18-17(27)19(29)24-20(30)28(18)12-15-9-7-6-8-10-15/h6-10,14H,3-5,11-13H2,1-2H3,(H,24,29,30)