1-[7-(diethylamino)-4-methyl-4-oxidanyl-hept-5-ynyl]-3-ethyl-7-propyl-purine-2,6-dione

Systemtic Name: 1-[7-(diethylamino)-4-methyl-4-oxidanyl-hept-5-ynyl]-3-ethyl-7-propyl-purine-2,6-dione Openeye Name: 1-[7-(diethylamino)-4-hydroxy-4-methyl-hept-5-ynyl]-3-ethyl-7-propyl-purine-2,6-dione CAS Name: 1-[7-(diethylamino)-4-hydroxy-4-methylhept-5-ynyl]-3-ethyl-7-propylpurine-2,6-dione IUPAC Name: 1-[7-(diethylamino)-4-hydroxy-4-methylhept-5-ynyl]-3-ethyl-7-propylpurine-2,6-dione Traditional Name: 1-[7-(diethylamino)-4-hydroxy-4-methyl-hept-5-ynyl]-3-ethyl-7-propyl-xanthine Formula: C22H35N5O3 MolecularWeight: 417.545

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H35N5O3/c1-6-14-25-17-23-19-18(25)20(28)27(21(29)26(19)9-4)16-11-13-22(5,30)12-10-15-24(7-2)8-3/h17,30H,6-9,11,13-16H2,1-5H3