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

• ChemBase ID: 155250
• Molecular Formular: C12H23KO14P
• Molecular Mass: 461.374681
• Monoisotopic Mass: 461.04624873
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O)O)O)O)O.[K]
• Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[K]
• InChI: InChI=1S/C12H23O14P.K/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22;/h3-19H,1-2H2,(H2,20,21,22);/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-;/m1./s1
• InChIKey: MWFPDHSCFYIHIE-INJDEQCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid potassium
• IUPAC Traditional name: potassium α,α'-trehalose 6-phosphate
• Synonyms: Trehalose 6-phosphate dipotassium salt

Database IDs

• CAS Number: 136632-28-5
• MDL Number: MFCD00133871
• PubChem SID: 24900204; 162249388
• PubChem CID: 16220020

CALCULATED PROPERTIES

• Acid pKa: 1.2229091
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -7.268887
• LogD (pH = 7.4): -8.359058
• Log P: -4.826941
• Molar Refractivity: 79.2096 cm^3
• Polarizability: 33.588593 Å^3
• Polar Surface Area: 236.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 20/21/22-39/23/24/25
• Safety Statements: 36/37
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H332-H370
• GHS Precautionary statements: P260-P280-P307 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ~95%
• Linear Formula: C12H21O14PK2

DETAILS

Sigma Aldrich - T4272

Packaging
10 mg in autosmp vl