{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid

• ChemBase ID: 127483
• Molecular Formular: C6H13O9P
• Molecular Mass: 260.135781
• Monoisotopic Mass: 260.02971863
• SMILES: O=P(O)(O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O
• InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1
• InChIKey: ZKLLSNQJRLJIGT-UYFOZJQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid
• IUPAC Traditional name: fructose 1-phosphate
• Synonyms: Fructose 1-phosphate

Database IDs

• CAS Number: 15978-08-2
• PubChem SID: 162221802
• PubChem CID: 65246
• Chemspider ID: 58741
• MeSH Name: Fructose-1-phosphate
• Wikipedia Title: Fructose_1-phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.1785944
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.839341
• LogD (pH = 7.4): -6.958299
• Log P: -3.3905978
• Molar Refractivity: 48.4347 cm^3
• Polarizability: 19.885412 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false