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

Systemtic Name: 3-butyl-7-methyl-8-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-methyl-8-[[4-methyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-methyl-8-[[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-methyl-8-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-methyl-8-[[[4-methyl-5-(2-thenyl)-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=NN=C(N3C)CC4=CC=CS4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)CC4=CC=CS4)C

InChI

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