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

Systemtic Name: 3-butyl-1-(5-methyl-5-oxidanyl-8-piperidin-1-yl-oct-6-ynyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-[5-hydroxy-5-methyl-8-(1-piperidyl)oct-6-ynyl]-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[5-hydroxy-5-methyl-8-(1-piperidinyl)oct-6-ynyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-(5-hydroxy-5-methyl-8-piperidin-1-yloct-6-ynyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-(5-hydroxy-5-methyl-8-piperidino-oct-6-ynyl)-7-propyl-xanthine Formula: C26H41N5O3 MolecularWeight: 471.63544

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CCCCC(C)(C#CCN3CCCCC3)O)N(C=N2)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCCCC(C)(C#CCN3CCCCC3)O)N(C=N2)CCC

InChI

InChI=1S/C26H41N5O3/c1-4-6-19-30-23-22(29(15-5-2)21-27-23)24(32)31(25(30)33)20-11-8-13-26(3,34)14-12-18-28-16-9-7-10-17-28/h21,34H,4-11,13,15-20H2,1-3H3