Athanor by arbastro
download
Library

3-Phosphoglycerate

Athanor · official

C3H7O7P · 186.06 g/mol

IUPAC name: (2R)-2-hydroxy-3-phosphonooxypropanoic acid

Also called 3-PG, glycerate 3-phosphate

Metabolites
Open in Athanor
The structure of 3-Phosphoglycerate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2R)-2-hydroxy-3-phosphonooxypropanoic acid
Synonyms
3-PG, glycerate 3-phosphate, 3-phospho-D-glyceric acid
+ 29 more

(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid, CHEBI:17794, RefChem:95362, GlyTouCan:G42557TG, G42557TG, 3-phospho-D-glycerate, D-Glycerate 3-phosphate, 3-phospho-(R)-glycerate, 2-D-Hydroxy-3-phosphonooxy-propanoic acid, (R)-2-hydroxy-3-(phosphonooxy)propanoic acid, 3PG, D-(-)-3-Phosphoglyceric acid, 1iih, d-3-phosphoglyceric acid, bmse000007, 46ABA554FY, SCHEMBL2497743, CHEMBL1160563, DTXSID40862427, OSJPPGNTCRNQQC-UWTATZPHSA-N, BDBM50216218, DB04510, PD059234, NS00069414, C00197, GLYCERIC ACID, 3-(DIHYDROGEN PHOSPHATE), Q223118, Propanoic acid, 2-hydroxy-3-(phosphonooxy)-, (2R)-, HG3

Molecular formula
C3H7O7P
Empirical formula
C3H7O7P
Molecular weight
186.06 g/mol
Exact mass
185.99294
CAS number
820-11-1
PubChem CID
439183
Canonical SMILES
C(C(C(=O)O)O)OP(=O)(O)O
Isomeric SMILES
C([C@H](C(=O)O)O)OP(=O)(O)O
InChI
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
InChIKey
OSJPPGNTCRNQQC-UWTATZPHSA-N
Molfile

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

Calculated

Heavy atoms
11
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
4
H-bond acceptors
4 computed here · PubChem 7
Rotatable bonds
4
TPSA (Ų)
124.3 computed here · PubChem 124
Formal charge
0
XLogP3
-2.6 PubChem
Complexity
182 PubChem
Stereocenters
1 definedCIP: C4: 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

  • C19.37%
  • H3.79%
  • O60.19%
  • P16.65%

Isotope pattern

100%185.9933.6%186.9961.5%187.997

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
-1.46 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.19 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.34 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 186.06
  • log P ≤ 5 (Crippen): -1.46
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 4

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: BLD Pharm, CymitQuimica, Quality Control Solutions (QCS Standards).

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

Spectra

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. [1]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.