8-(azepan-1-yl)-1,3-dimethyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[(2R)-2-oxidanyl-3-phenoxy-propyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-phenoxy-propyl]-1,3-dimethyl-xanthine Formula: C22H29N5O4 MolecularWeight: 427.49676

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)CC(COC4=CC=CC=C4)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCCC3)C[C@H](COC4=CC=CC=C4)O

InChI

InChI=1S/C22H29N5O4/c1-24-19-18(20(29)25(2)22(24)30)27(21(23-19)26-12-8-3-4-9-13-26)14-16(28)15-31-17-10-6-5-7-11-17/h5-7,10-11,16,28H,3-4,8-9,12-15H2,1-2H3/t16-/m1/s1