[(5-amino-2,3,4-trihydroxy-6-oxohexyl)oxy]phosphonic acid sodium

• ChemBase ID: 133600
• Molecular Formular: C6H14NNaO8P
• Molecular Mass: 282.140791
• Monoisotopic Mass: 282.03547232
• SMILES: C(C(C(C(C(C=O)N)O)O)O)OP(=O)(O)O.[Na]
• Canonical SMILES: O=CC(C(C(C(COP(=O)(O)O)O)O)O)N.[Na]
• InChI: InChI=1S/C6H14NO8P.Na/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,9-11H,2,7H2,(H2,12,13,14)
• InChIKey: XTXCKRQPOHPMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-amino-2,3,4-trihydroxy-6-oxohexyl)oxy]phosphonic acid sodium
• IUPAC Traditional name: (5-amino-2,3,4-trihydroxy-6-oxohexyl)oxyphosphonic acid sodium
• Synonyms: D-Glucosamine 6-phosphate sodium salt

Database IDs

• CAS Number: 70442-23-8
• MDL Number: MFCD00069826
• PubChem SID: 162227877; 24895188
• PubChem CID: 16219416

CALCULATED PROPERTIES

• Acid pKa: 1.4920142
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -4.8657613
• LogD (pH = 7.4): -6.320903
• Log P: -4.81152
• Molar Refractivity: 49.876 cm^3
• Polarizability: 20.655972 Å^3
• Polar Surface Area: 170.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%