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

• ChemBase ID: 133132
• Molecular Formular: C12H23KO14P
• Molecular Mass: 461.374681
• Monoisotopic Mass: 461.04624873
• SMILES: C(C1C(C(C(C(O1)OC1(C(C(C(O1)COP(=O)(O)O)O)O)CO)O)O)O)O.[K]
• Canonical SMILES: OCC1OC(OC2(CO)OC(C(C2O)O)COP(=O)(O)O)C(C(C1O)O)O.[K]
• InChI: InChI=1S/C12H23O14P.K/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22;/h4-11,13-19H,1-3H2,(H2,20,21,22)
• InChIKey: LGSUELAEGXGVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}phosphonic acid potassium
• IUPAC Traditional name: [3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxyphosphonic acid potassium
• Synonyms: β-D-Fru-6-P-(2→1)-α-D-Glc; Sucrose 6′-monophosphate dipotassium salt

Database IDs

• CAS Number: 36064-19-4
• MDL Number: MFCD00133841
• PubChem SID: 24899557; 162227409
• PubChem CID: 16219958

CALCULATED PROPERTIES

• Acid pKa: 1.2216536
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -7.0945516
• LogD (pH = 7.4): -8.185623
• Log P: -4.652401
• Molar Refractivity: 79.647 cm^3
• Polarizability: 33.588593 Å^3
• Polar Surface Area: 236.06 Å^2
• Rotatable Bonds: 7
• 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: ~98%