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

Systemtic Name: 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[5-(2-thienylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[5-(2-thenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]xanthine Formula: C19H23N7O2S2 MolecularWeight: 445.56162

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)CC4=CC=CS4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NNC(=N3)CC4=CC=CS4)CC

InChI

InChI=1S/C19H23N7O2S2/c1-3-5-8-26-16-15(17(27)22-19(26)28)25(4-2)14(21-16)11-30-18-20-13(23-24-18)10-12-7-6-9-29-12/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,20,23,24)(H,22,27,28)