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1,3-Bisphosphoglycerate

Athanor · official

C3H8O10P2 · 266.04 g/mol

IUPAC name: phosphono (2R)-2-hydroxy-3-phosphonooxypropanoate

Also called 1,3-BPG, glycerate 1,3-bisphosphate

Metabolites
Open in Athanor
The structure of 1,3-Bisphosphoglycerate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
phosphono (2R)-2-hydroxy-3-phosphonooxypropanoate
Synonyms
1,3-BPG, glycerate 1,3-bisphosphate, 3-phospho-D-glyceroyl dihydrogen phosphate
+ 36 more

phosphono (2R)-2-hydroxy-3-phosphonooxypropanoate, CHEBI:16001, (2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate), RefChem:935733, GlyTouCan:G84518AO, G84518AO, 3-Phospho-D-glyceroyl phosphate, 1,3-Bisphospho-D-glycerate, 3-Phosphoglyceroyl phosphate, 1,3-bisphosphoglyceric acid, 1,3-diphosphoglycerate, P-glyceroyl-P, phosphoglyceroyl-P, 3-P-glyceroyl-P, (2R)-2-hydroxy-1-oxopropane-1,3-diyl bis[dihydrogen (phosphate)], glycerate 1,3-biphosphate, (R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid, 3-phosphoglyceroyl-P, 1,3-Biphosphoglyceric acid, 1,3-bisphospho-d-glyceric acid, X15, Nebramine Impurity 2, 13-dpg, 1,3-diphosphateglycerate, 1,3-bis-phosphoglycerate, glycerate 1,3-diphosphate, 3-phosphoglyceroyl-phosphate, D-Glycerate 1,3-diphosphate, SCHEMBL4360927, 3-phospho-D-glyceroyl-phosphate, DTXSID101305707, 2-hydroxy-3-(phosphonooxy)-Propanoate, 2-hydroxy-3-(phosphonooxy)-Propanoic acid, C00236, Q27098334, 2-hydroxy-3-(phosphonooxy)-Propanoic acid 1-anhydride with phosphorate

Molecular formula
C3H8O10P2
Empirical formula
C3H8O10P2
Molecular weight
266.04 g/mol
Exact mass
265.95927
CAS number
1981-49-3
PubChem CID
439191
Canonical SMILES
C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O
Isomeric SMILES
C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O
InChI
InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
InChIKey
LJQLQCAXBUHEAZ-UWTATZPHSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
15
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
5
H-bond acceptors
6 computed here · PubChem 10
Rotatable bonds
5 computed here · PubChem 6
TPSA (Ų)
170.8 computed here · PubChem 171
Formal charge
0
XLogP3
-3.9 PubChem
Complexity
311 PubChem
Stereocenters
1 definedCIP: C7: R
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

  • C13.54%
  • H3.03%
  • O60.14%
  • P23.29%

Isotope pattern

100%265.9593.7%266.9632.1%267.964

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
-1.91 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.04 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.81 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 266.03
  • log P ≤ 5 (Crippen): -1.91
  • H-bond donors ≤ 5: 5
  • H-bond acceptors ≤ 10: 6

Passes all 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: EvitaChem, RR Scientific, J&H Chemical Co.,ltd.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.