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

Systemtic Name: 7-[8-(diethylamino)-5-methyl-5-oxidanyl-oct-6-ynyl]-3-methyl-1-propyl-purine-2,6-dione Openeye Name: 7-[8-(diethylamino)-5-hydroxy-5-methyl-oct-6-ynyl]-3-methyl-1-propyl-purine-2,6-dione CAS Name: 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione IUPAC Name: 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione Traditional Name: 7-[8-(diethylamino)-5-hydroxy-5-methyl-oct-6-ynyl]-3-methyl-1-propyl-xanthine Formula: C22H35N5O3 MolecularWeight: 417.545

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=C(N=CN2CCCCC(C)(C#CCN(CC)CC)O)N(C1=O)C

Isomeric SMILES

CCCN1C(=O)C2=C(N=CN2CCCCC(C)(C#CCN(CC)CC)O)N(C1=O)C

InChI

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