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

• ChemBase ID: 132646
• Molecular Formular: C6H16NO9P
• Molecular Mass: 277.166301
• Monoisotopic Mass: 277.05626773
• SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)N)O)O)O.O
• Canonical SMILES: OCC1OC(OP(=O)(O)O)C(C(C1O)O)N.O
• InChI: InChI=1S/C6H14NO8P.H2O/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13;/h2-6,8-10H,1,7H2,(H2,11,12,13);1H2
• InChIKey: KPOAUMIAJAOYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid hydrate
• IUPAC Traditional name: glucosamine 1-phosphate hydrate
• Synonyms: α-D-Galactosamine 1-phosphate

Database IDs

• CAS Number: 75656-33-6
• MDL Number: MFCD00057509
• PubChem SID: 24895197; 162226923
• PubChem CID: 16219420

CALCULATED PROPERTIES

• Acid pKa: 1.1788105
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -4.2445183
• LogD (pH = 7.4): -5.353493
• Log P: -4.1756177
• Molar Refractivity: 48.4538 cm^3
• Polarizability: 20.562544 Å^3
• Polar Surface Area: 162.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder

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: ~95%