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

• ChemBase ID: 127482
• Molecular Formular: C6H14O12P2
• Molecular Mass: 340.115682
• Monoisotopic Mass: 339.99604915
• SMILES: O=P(OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)COP(=O)(O)O)(O)O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@H]1O)(O)COP(=O)(O)O
• InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
• InChIKey: RNBGYGVWRKECFJ-ZXXMMSQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: [(2R,3S,4S,5S)-3,4,5-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxyphosphonic acid
• Synonyms: Fructose 1,6-bisphosphate

Database IDs

• CAS Number: 488-69-7
• PubChem SID: 162221801
• PubChem CID: 445557
• CHEBI ID: 40595
• ATC CODE: C01EB07
• CHEMBL: 1089962
• Chemspider ID: 393165
• MeSH Name: fructose-1,6-diphosphate
• Wikipedia Title: Fructose_1,6-bisphosphate

CALCULATED PROPERTIES

• Acid pKa: 0.8894222
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -7.8993273
• LogD (pH = 7.4): -10.122648
• Log P: -3.0051315
• Molar Refractivity: 58.1066 cm^3
• Polarizability: 24.468803 Å^3
• Polar Surface Area: 203.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false