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

Systemtic Name: 3-butyl-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)thio]methyl]-7-ethyl-xanthine Formula: C18H25N7O2S MolecularWeight: 403.5018

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4CC4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C)C4CC4)CC

InChI

InChI=1S/C18H25N7O2S/c1-4-6-9-25-15-13(16(26)20-17(25)27)24(5-2)12(19-15)10-28-18-22-21-14(23(18)3)11-7-8-11/h11H,4-10H2,1-3H3,(H,20,26,27)