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

Systemtic Name: 3-butyl-7-ethyl-8-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]methyl]xanthine Formula: C22H27N7O3S MolecularWeight: 469.55988

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4=CC(=CC=C4)OC)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4=CC(=CC=C4)OC)CC

InChI

InChI=1S/C22H27N7O3S/c1-5-7-11-29-19-17(20(30)24-21(29)31)28(6-2)16(23-19)13-33-22-26-25-18(27(22)3)14-9-8-10-15(12-14)32-4/h8-10,12H,5-7,11,13H2,1-4H3,(H,24,30,31)