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

• ChemBase ID: 133530
• Molecular Formular: C6H14NO8P
• Molecular Mass: 259.151021
• Monoisotopic Mass: 259.04570304
• SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)N)O)O)O
• Canonical SMILES: OCC1OC(OP(=O)(O)O)C(C(C1O)O)N
• InChI: InChI=1S/C6H14NO8P/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)
• InChIKey: YMJBYRVFGYXULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2152-75-2
• MDL Number: MFCD00070181
• PubChem SID: 24895380; 162227807
• PubChem CID: 740

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

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

• Quality Level: PREMIUM