disodium hydrate [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate

• ChemBase ID: 133389
• Molecular Formular: C6H13Na2O10P
• Molecular Mass: 322.114721
• Monoisotopic Mass: 322.00417181
• SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)([O-])[O-].O.[Na+].[Na+]
• Canonical SMILES: OC1O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@@H]1O)O)O.O.[Na+].[Na+]
• InChI: InChI=1S/C6H13O9P.2Na.H2O/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;;;/h2-10H,1H2,(H2,11,12,13);;;1H2/q;2*+1;/p-2/t2-,3-,4+,5+,6?;;;/m1.../s1
• InChIKey: UUWJZXLTPORJKW-XTAHGNKUSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium hydrate D-mannose 6-phosphate
• Synonyms: D-Mannose 6-phosphate disodium salt hydrate

Database IDs

• CAS Number: 33068-18-7(anhydrous)
• PubChem SID: 24897121; 162227666
• PubChem CID: 16219687

CALCULATED PROPERTIES

• Acid pKa: 1.2229363
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.498048
• LogD (pH = 7.4): -6.5882425
• 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

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: ≥97.0%
• Impurities: ≤1.0% total fructose 6-phosphate and glucose 6-phosphate
• Quality Level: PREMIUM

DETAILS

Sigma Aldrich - M6876

包装
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M6876.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.