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

Systemtic Name: 3-butyl-7-ethyl-8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Openeye Name: 3-butyl-7-ethyl-8-[[4-methyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione CAS Name: 3-butyl-7-ethyl-8-[[[4-methyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]methyl]purine-2,6-dione IUPAC Name: 3-butyl-7-ethyl-8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione Traditional Name: 3-butyl-7-ethyl-8-[[[4-methyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]thio]methyl]xanthine Formula: C20H25N7O3S MolecularWeight: 443.5226

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N7O3S/c1-5-7-9-27-17-15(18(28)22-19(27)29)26(6-2)14(21-17)11-31-20-24-23-16(25(20)4)13-8-10-30-12(13)3/h8,10H,5-7,9,11H2,1-4H3,(H,22,28,29)