{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid

• ChemBase ID: 127572
• Molecular Formular: C6H14O12P2
• Molecular Mass: 340.115682
• Monoisotopic Mass: 339.99604915
• SMILES: O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O
• InChI: InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: RWHOZGRAXYWRNX-VFUOTHLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxyphosphonic acid
• Synonyms: Glucose 1,6-bisphosphate

Database IDs

• CAS Number: 305-58-8
• PubChem SID: 162221891
• PubChem CID: 82400
• CHEBI ID: 18148
• Chemspider ID: 8580400
• Wikipedia Title: Glucose_1,6-bisphosphate

CALCULATED PROPERTIES

• Acid pKa: 0.88676584
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -8.068952
• LogD (pH = 7.4): -10.269987
• Log P: -3.1796713
• Molar Refractivity: 57.6692 cm^3
• Polarizability: 24.468803 Å^3
• Polar Surface Area: 203.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false