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

• ChemBase ID: 132414
• Molecular Formular: C6H21K2O14P
• Molecular Mass: 426.392901
• Monoisotopic Mass: 425.99430534
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O.O.O.O.O.O.[K+].[K+]
• Canonical SMILES: OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]1O)O)O.O.O.O.O.O.[K+].[K+]
• InChI: InChI=1S/C6H13O9P.2K.5H2O/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;;;;/h2-10H,1H2,(H2,11,12,13);;;5*1H2/q;2*+1;;;;;/p-2/t2-,3+,4+,5-,6-;;;;;;;/m1......./s1
• InChIKey: ZYBRMLNCQMITLC-JFYWUTKTSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium pentahydrate (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphate
• IUPAC Traditional name: dipotassium pentahydrate α-D-galactose 1-phosphate(2-)
• Synonyms: α-D-Galactopyranosyl 1-phosphate dipotassium salt; α-D-Galactose 1-phosphate dipotassium salt pentahydrate

Database IDs

• CAS Number: 19046-60-7
• EC Number: 242-783-3
• MDL Number: MFCD00150979
• Beilstein Number: 3922740
• PubChem SID: 24895012; 162226691
• PubChem CID: 2733780

CALCULATED PROPERTIES

• Acid pKa: 1.1553719
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.503452
• LogD (pH = 7.4): -6.614425
• Log P: -3.0561051
• Molar Refractivity: 44.5529 cm^3
• Polarizability: 19.553816 Å^3
• Polar Surface Area: 162.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless

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%; ≥98.0% (enzymatic)
• Impurities: ≤0.5 mol % glucose 1-phosphate.; ≤0.5% glucose-1-phosphate
• Type: Type II
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C6H11K2O9P · 5H2O

DETAILS

Sigma Aldrich - G0380

包装
10 mg in autosmp vl