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

Systemtic Name: 3-butyl-8-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]methyl]-7-ethyl-xanthine Formula: C19H27N7O2S MolecularWeight: 417.52838

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC)C4CC4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3CC)C4CC4)CC

InChI

InChI=1S/C19H27N7O2S/c1-4-7-10-26-16-14(17(27)21-18(26)28)24(5-2)13(20-16)11-29-19-23-22-15(12-8-9-12)25(19)6-3/h12H,4-11H2,1-3H3,(H,21,27,28)