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

Systemtic Name: 3-butyl-7-ethyl-8-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(4-isopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(4-propan-2-yl-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(4-isopropyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C17H25N7O2S MolecularWeight: 391.4911

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=CN3C(C)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=CN3C(C)C)CC

InChI

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