Fructose 1,6-bisphosphate
Athanor · official
C6H14O12P2 · 340.12 g/mol
IUPAC name: [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
Also called FBP, F1,6BP, Harden-Young ester, fructose-1,6-bisphosphate
Names and identifiers
- IUPAC name
- [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
- Synonyms
- FBP, F1,6BP, Harden-Young ester
+ 33 more
fructose-1,6-bisphosphate, RefChem:937685, GlyTouCan:G48235LO, CHEBI:78682, G48235LO, D-fructose 1,6-bisphosphate, D-fructofuranose 1,6-bisphosphate, D-fructose-1,6-diphosphate, D-fructose 1,6-bis(dihydrogen phosphate), MFCD06794967, {[(2R,3S,4S)-3,4,5-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid, ((3S,4S,5R)-2,3,4-Trihydroxytetrahydrofuran-2,5-diyl)bis(methylene) bis(dihydrogen phosphate), D-Fructose 1,6-biphosphate, [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate, orb1222183, orb1304402, CHEMBL2111113, SCHEMBL20731194, CHEBI:37736, RNBGYGVWRKECFJ-VRPWFDPXSA-N, 1,6-di-O-phosphono-D-fructofuranose, AKOS025310774, MF10066, AS-64771, d-fructose-1,6-bis(dihydrogen phosphate), C00354, D-fructofuranose 1,6-bis(dihydrogen phosphate), H11040, F533431, BRD-A19086570-314-01-0, D-fructofuranose 1,6-bisphosphate (?SSR closed ring), Q27117245, [(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
- Molecular formula
- C6H14O12P2
- Empirical formula
- C3H7O6P
- Molecular weight
- 340.12 g/mol
- Exact mass
- 339.99605
- CAS number
- 488-69-7
- PubChem CID
- 172313
- Canonical SMILES
- C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
- Isomeric SMILES
- C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=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-VRPWFDPXSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 20
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 7
- H-bond acceptors
- 8 computed here · PubChem 12
- Rotatable bonds
- 6
- TPSA (Ų)
- 203.4 computed here · PubChem 203
- Formal charge
- 0
- XLogP3
- -5.6 PubChem
- Complexity
- 428 PubChem
- Stereocenters
- 3 defined, 1 undefinedCIP: C7: undefined · C10: R · C17: S · C19: S
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C21.19%
- H4.15%
- O56.45%
- P18.21%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- -2.99 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 0.33 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.42 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 340.11
- log P ≤ 5 (Crippen): -2.99
- H-bond donors ≤ 5: 7
- H-bond acceptors ≤ 10: 8
Breaks 1 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: Alfa Chemistry, Angene Chemical, AA BLOCKS.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRSpectraBase
- 13C NMRSpectraBase
- LC-MSMassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank of North America (MoNA) (Agilent qTOF 6545 · LC-ESI-QTOF · negative) · MassBank of North America (MoNA) (Agilent qTOF 6545 · LC-ESI-QTOF · negative)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [2]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [3]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.