{[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 108078
• Molecular Formular: C6H13O9P
• Molecular Mass: 260.135781
• Monoisotopic Mass: 260.02971863
• SMILES: O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1
• InChIKey: NBSCHQHZLSJFNQ-RWOPYEJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: mannose 6 phosphate
• Synonyms: MANNOSE-6-PHOSPHATE

Database IDs

• CAS Number: 3672-15-9
• PubChem SID: 162093804
• PubChem CID: 439198

CALCULATED PROPERTIES

• Acid pKa: 1.2229363
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.498048
• LogD (pH = 7.4): -6.5882425
• Log P: -3.0561051
• Molar Refractivity: 46.7963 cm^3
• Polarizability: 19.793747 Å^3
• Polar Surface Area: 156.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206000

MP Biomedicals Rare Chemical collection