1,3-dimethyl-7-[(2S)-2-oxidanyl-3-(piperidin-1-ium-1-ylidenemethylamino)propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2S)-2-oxidanyl-3-(piperidin-1-ium-1-ylidenemethylamino)propyl]purine-2,6-dione Openeye Name: 7-[(2S)-2-hydroxy-3-(piperidin-1-ium-1-ylidenemethylamino)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2S)-2-hydroxy-3-(1-piperidin-1-iumylidenemethylamino)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2S)-2-hydroxy-3-(piperidin-1-ium-1-ylidenemethylamino)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[(2S)-2-hydroxy-3-(piperidin-1-ium-1-ylidenemethylamino)propyl]-1,3-dimethyl-xanthine Formula: C16H25N6O3+ MolecularWeight: 349.4081

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CNC=[N+]3CCCCC3)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@H](CNC=[N+]3CCCCC3)O

InChI

InChI=1S/C16H24N6O3/c1-19-14-13(15(24)20(2)16(19)25)22(11-18-14)9-12(23)8-17-10-21-6-4-3-5-7-21/h10-12,23H,3-9H2,1-2H3/p+1/t12-/m0/s1