[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]phosphonic acid sodium

• ChemBase ID: 132344
• Molecular Formular: C8H16NNaO9P
• Molecular Mass: 324.177471
• Monoisotopic Mass: 324.04603701
• SMILES: CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O.[Na]
• Canonical SMILES: CC(=O)NC1C(O)OC(C(C1O)O)COP(=O)(O)O.[Na]
• InChI: InChI=1S/C8H16NO9P.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)
• InChIKey: VGBNZVULWAHGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]phosphonic acid sodium
• IUPAC Traditional name: (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxyphosphonic acid sodium
• Synonyms: N-Acetyl-D-glucosamine 6-phosphate disodium salt

Database IDs

• CAS Number: 102029-88-9
• MDL Number: MFCD00057520
• PubChem SID: 24890856; 162226621
• PubChem CID: 16218908

CALCULATED PROPERTIES

• Acid pKa: 1.227447
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.7860446
• LogD (pH = 7.4): -6.876043
• 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: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - A4394

Application
N-Acetyl-D-glucosamine 6-phosphate (GlcNAc-6P), an intracellular form of GlcNAc, is a substrate used to identify, differentiate and characterize N-acetyl-D-glucosamine-phosphate deacetylase(s).