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

• ChemBase ID: 127574
• Molecular Formular: C6H13O9P
• Molecular Mass: 260.135781
• Monoisotopic Mass: 260.02971863
• SMILES: O[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O
• Canonical SMILES: OC1O[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-GASJEMHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56-73-5
• PubChem SID: 162221893
• PubChem CID: 208; 5958
• CHEBI ID: 4170
• Chemspider ID: 17216117
• MeSH Name: Glucose-6-phosphate
• Wikipedia Title: Glucose_6-phosphate

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