(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[4-(Methyl-Nitrosoamino)-1-Pyridin-3-Ylbutoxy]Oxane-2-Carboxylic Acid
[CAS# 131119-04-5]

Identification

• Name: (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[4-(Methyl-Nitrosoamino)-1-Pyridin-3-Ylbutoxy]Oxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[4-(Methyl-Nitroso-Amino)-1-(3-Pyridyl)Butoxy]Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[4-(Methyl-Nitrosoamino)-1-(3-Pyridyl)Butoxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[4-(Methyl-Nitroso-Amino)-1-Pyridin-3-Yl-Butoxy]Oxane-2-Carboxylic Acid
• Molecular Formula: C₁₆H₂₃N₃O₈
• Molecular Weight: 385.37
• CAS Registry Number: 131119-04-5
• SMILES: [C@H]2(OC(CCCN(N=O)C)C1=CC=CN=C1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)C(=O)O
• InChI: 1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1
• InChIKey: KNPUXTWHFSLCDT-BBYIEOQPSA-N

Properties

• Density: 1.547g/cm³ (Cal.)
• Boiling point: 724.21°C at 760 mmHg (Cal.)
• Flash point: 391.788°C (Cal.)