3-butyl-1-(5-methyl-8-morpholin-4-yl-5-oxidanyl-oct-6-ynyl)-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-1-(5-methyl-8-morpholin-4-yl-5-oxidanyl-oct-6-ynyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-(5-hydroxy-5-methyl-8-morpholino-oct-6-ynyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[5-hydroxy-5-methyl-8-(4-morpholinyl)oct-6-ynyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-(5-hydroxy-5-methyl-8-morpholin-4-yloct-6-ynyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-(5-hydroxy-5-methyl-8-morpholino-oct-6-ynyl)-7-propyl-xanthine Formula: C25H39N5O4 MolecularWeight: 473.60826

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCCCC(C)(C#CCN3CCOCC3)O)N(C=N2)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCCCC(C)(C#CCN3CCOCC3)O)N(C=N2)CCC

InChI

InChI=1S/C25H39N5O4/c1-4-6-14-29-22-21(28(12-5-2)20-26-22)23(31)30(24(29)32)15-8-7-10-25(3,33)11-9-13-27-16-18-34-19-17-27/h20,33H,4-8,10,12-19H2,1-3H3