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

• ChemBase ID: 2611
• Molecular Formular: C6H13O9P
• Molecular Mass: 260.135781
• Monoisotopic Mass: 260.02971863
• SMILES: O[C@H]1O[C@H](COP(=O)(O)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-PQMKYFCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 46506202; 160966060
• PubChem CID: 46936284; 447096

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -2.06
• LOG S: -0.92
• Solubility (Water): 3.14e+01 g/l

DETAILS

DrugBank - DB02900

Drug information: experimental