(6R)-5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-enonic acid hydrate (1:1)
[CAS# 171094-50-1]

Identification

• Name: (6R)-5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-enonic acid hydrate (1:1)
• Synonyms: Relenza (TN)
• Molecular Formula: C₁₂H₂₂N₄O₈
• Molecular Weight: 350.33
• CAS Registry Number: 171094-50-1
• SMILES: O=C(O)C=1O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](/N=C(\N)N)C=1.O
• InChI: 1S/C12H20N4O7.H2O/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);1H2/t5-,6+,8+,9+,10+;/m0./s1
• InChIKey: OELRRAURPSTFEX-VCFRRRQNSA-N

Properties

• Refractive index: (Cal.)