{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid sodium

• ChemBase ID: 132705
• Molecular Formular: C8H16NNaO9P
• Molecular Mass: 324.177471
• Monoisotopic Mass: 324.04603701
• SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O.[Na]
• Canonical SMILES: OCC1OC(OP(=O)(O)O)C(C(C1O)O)NC(=O)C.[Na]
• InChI: InChI=1S/C8H16NO9P.Na/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16;/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)
• InChIKey: ODFFMCFQIMTMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid sodium
• IUPAC Traditional name: [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid sodium
• Synonyms: N-Acetyl-α-D-glucosamine 1-phosphate disodium salt

Database IDs

• CAS Number: 31281-59-1
• MDL Number: MFCD00070180
• PubChem SID: 162226982; 24890630
• PubChem CID: 16218869

CALCULATED PROPERTIES

• Acid pKa: 1.1819803
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.788243
• LogD (pH = 7.4): -6.885523
• Log P: -3.3441405
• Molar Refractivity: 57.8976 cm^3
• Polarizability: 24.003729 Å^3
• Polar Surface Area: 165.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%
• Quality Level: PREMIUM

DETAILS

Sigma Aldrich - A2142

Application
N-Acetyl-D-glucosamine 1-phosphate (GlcNAc-1P) is a substrate used to identify, differentiate and characterize N-acetyl-D-glucosamine-phosphate deacetylase(s).