1-[8-(dimethylamino)-5-methyl-5-oxidanyl-oct-6-ynyl]-3-ethyl-7-propyl-purine-2,6-dione

Systemtic Name: 1-[8-(dimethylamino)-5-methyl-5-oxidanyl-oct-6-ynyl]-3-ethyl-7-propyl-purine-2,6-dione Openeye Name: 1-[8-(dimethylamino)-5-hydroxy-5-methyl-oct-6-ynyl]-3-ethyl-7-propyl-purine-2,6-dione CAS Name: 1-[8-(dimethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-ethyl-7-propylpurine-2,6-dione IUPAC Name: 1-[8-(dimethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-ethyl-7-propylpurine-2,6-dione Traditional Name: 1-[8-(dimethylamino)-5-hydroxy-5-methyl-oct-6-ynyl]-3-ethyl-7-propyl-xanthine Formula: C21H33N5O3 MolecularWeight: 403.51842

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=NC2=C1C(=O)N(C(=O)N2CC)CCCCC(C)(C#CCN(C)C)O

Isomeric SMILES

CCCN1C=NC2=C1C(=O)N(C(=O)N2CC)CCCCC(C)(C#CCN(C)C)O

InChI

InChI=1S/C21H33N5O3/c1-6-13-24-16-22-18-17(24)19(27)26(20(28)25(18)7-2)15-9-8-11-21(3,29)12-10-14-23(4)5/h16,29H,6-9,11,13-15H2,1-5H3