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

Systemtic Name: 3-butyl-8-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(4-cyclopropyl-5-morpholino-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[[4-cyclopropyl-5-(4-morpholinyl)-1,2,4-triazol-3-yl]thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(4-cyclopropyl-5-morpholino-1,2,4-triazol-3-yl)thio]methyl]-7-ethyl-xanthine Formula: C21H30N8O3S MolecularWeight: 474.5797

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CC4)N5CCOCC5)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NN=C(N3C4CC4)N5CCOCC5)CC

InChI

InChI=1S/C21H30N8O3S/c1-3-5-8-28-17-16(18(30)23-20(28)31)27(4-2)15(22-17)13-33-21-25-24-19(29(21)14-6-7-14)26-9-11-32-12-10-26/h14H,3-13H2,1-2H3,(H,23,30,31)