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

Systemtic Name: 3-butyl-7-propyl-8-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-propyl-8-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-propyl-8-[[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-propyl-8-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-propyl-8-[[[5-(2-thienyl)-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)C4=CC=CS4)CCC

Isomeric SMILES

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

InChI

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