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

• ChemBase ID: 134385
• Molecular Formular: C6H13KO9P
• Molecular Mass: 299.234081
• Monoisotopic Mass: 298.99342531
• SMILES: C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O.[K]
• Canonical SMILES: OCC1OC(OP(=O)(O)O)C(C(C1O)O)O.[K]
• InChI: InChI=1S/C6H13O9P.K/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;/h2-10H,1H2,(H2,11,12,13)
• InChIKey: KIGKEDSGTNYZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid potassium
• IUPAC Traditional name: glucose-1-phosphate potassium
• Synonyms: α-D-Mannopyranosyl phosphate; α-D(+)Mannose 1-phosphate dipotassium salt

Database IDs

• CAS Number: 71888-67-0
• EC Number: 276-155-5
• MDL Number: MFCD00069782
• PubChem SID: 24896707; 162228661
• PubChem CID: 16219631

CALCULATED PROPERTIES

• Acid pKa: 1.1553719
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.503452
• LogD (pH = 7.4): -6.614425
• Log P: -3.0561051
• Molar Refractivity: 46.7963 cm^3
• Polarizability: 19.793747 Å^3
• Polar Surface Area: 156.91 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

• Purity: ≥95%