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

Systemtic Name: 3-butyl-7-ethyl-8-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]xanthine Formula: C22H27N7O2S MolecularWeight: 453.56048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC)C4=CC=CC=C4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC)C4=CC=CC=C4)CC

InChI

InChI=1S/C22H27N7O2S/c1-4-7-13-29-19-17(20(30)24-21(29)31)27(5-2)16(23-19)14-32-22-26-25-18(28(22)6-3)15-11-9-8-10-12-15/h8-12H,4-7,13-14H2,1-3H3,(H,24,30,31)