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

Systemtic Name: 3-butyl-7-ethyl-8-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]thio]methyl]xanthine Formula: C18H21N7O2S2 MolecularWeight: 431.53504

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)C4=CC=CS4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)C4=CC=CS4)CC

InChI

InChI=1S/C18H21N7O2S2/c1-3-5-8-25-15-13(16(26)21-18(25)27)24(4-2)12(19-15)10-29-17-20-14(22-23-17)11-7-6-9-28-11/h6-7,9H,3-5,8,10H2,1-2H3,(H,20,22,23)(H,21,26,27)