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

Systemtic Name: 3-butyl-8-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]-7-ethyl-xanthine Formula: C23H27N7O2S MolecularWeight: 465.57118

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC=CC=C4)C5CC5)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4=CC=CC=C4)C5CC5)CC

InChI

InChI=1S/C23H27N7O2S/c1-3-5-13-29-20-18(21(31)25-22(29)32)28(4-2)17(24-20)14-33-23-27-26-19(15-11-12-15)30(23)16-9-7-6-8-10-16/h6-10,15H,3-5,11-14H2,1-2H3,(H,25,31,32)