dipotassium (2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate dihydrate

• ChemBase ID: 156708
• Molecular Formular: C6H15K2O11P
• Molecular Mass: 372.347061
• Monoisotopic Mass: 371.96261129
• SMILES: C(C1[C@H]([C@H](C([C@H](O1)OP(=O)(O[K])O[K])O)O)O)O.O.O
• Canonical SMILES: OCC1O[C@H](OP(=O)(O[K])O[K])C([C@@H]([C@@H]1O)O)O.O.O
• InChI: InChI=1S/C6H13O9P.2K.2H2O/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-10H,1H2,(H2,11,12,13);;;2*1H2/q;2*+1;;/p-2/t2?,3-,4-,5?,6-;;;;/m1..../s1
• InChIKey: JXLMWHHJPUWTEV-VBYQOIHYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium (2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate dihydrate
• IUPAC Traditional name: dipotassium (2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate dihydrate
• Synonyms: Cori-ester dipotassium salt; G-1-P-K2; α-D-Glucose 1-phosphate dipotassium salt dihydrate

Database IDs

• CAS Number: 5996-14-5
• MDL Number: MFCD00149435
• PubChem SID: 162250845
• PubChem CID: 24802167

CALCULATED PROPERTIES

• Acid pKa: 12.186973
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5815
• LogD (pH = 7.4): -1.5815071
• Log P: -1.5815
• Molar Refractivity: 44.3675 cm^3
• Polarizability: 24.857172 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Optical Rotation: [α]20/D +78±2°, c = 8% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (NT)
• Quality: crystallized
• Empirical Formula (Hill Notation): C6H11K2O9P · 2H2O