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Xylulose 5-phosphate

Athanor · official

C5H11O8P · 230.11 g/mol

IUPAC name: [(2R,3S)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate

Also called Xu5P, xylulose-5-phosphate, pentose phosphate pathway

CarbohydratesMetabolites
Open in Athanor
The structure of Xylulose 5-phosphate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate
Synonyms
Xu5P, xylulose-5-phosphate, pentose phosphate pathway
+ 38 more

D-Xylulose 5-phosphate, 6MF87847MR, [(2R,3S)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate, CHEBI:16332, DTXSID60863330, ((2R,3S)-2,3,5-trihydroxy-4-oxopentyl) dihydrogen phosphate, RefChem:934379, GlyTouCan:G46094SV, CHEBI:27354, DTXCID701475237, G46094SV, D-xylulose-5-phosphate, 5-O-phosphono-D-xylulose, (2R,3S)-2,3,5-Trihydroxy-4-oxopentyl dihydrogen phosphate, Xylulose 5-phosphate, D-, Keto-D-xylulose 5-phosphate, D-Threo-pentulose, 5-phosphate, D-threo-2-Pentulose, 5-(dihydrogen phosphate), MFCD30543842, xylulose-P, xylulose-phosphate, D-Threo-pentulose, 5-(dihydrogen phosphate, D-xylulose-5-P, 5SP, D-xylulose 5-PO4, Xu-5-P, SCHEMBL50220, UNII-6MF87847MR, FNZLKVNUWIIPSJ-RFZPGFLSSA-N, {[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]oxy}phosphonic acid, D-xylulose 5-(dihydrogen phosphate), 5-O-phosphono-D-threo-pentos-2-ulose, DB04034, HY-W587841, SY286896, NS00015244, C00231, G87322

Molecular formula
C5H11O8P
Empirical formula
C5H11O8P
Molecular weight
230.11 g/mol
Exact mass
230.01915
CAS number
4212-65-1
PubChem CID
439190
Canonical SMILES
C(C(C(C(=O)CO)O)O)OP(=O)(O)O
Isomeric SMILES
C([C@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O
InChI
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1
InChIKey
FNZLKVNUWIIPSJ-RFZPGFLSSA-N
Molfile

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

Calculated

Heavy atoms
14
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.8
H-bond donors
5
H-bond acceptors
6 computed here · PubChem 8
Rotatable bonds
6
TPSA (Ų)
144.5 computed here · PubChem 145
Formal charge
0
XLogP3
-3.7 PubChem
Complexity
234 PubChem
Stereocenters
2 definedCIP: C5: S · 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

  • C26.10%
  • H4.82%
  • O55.62%
  • P13.46%

Isotope pattern

100%230.0195.8%231.0231.8%232.024

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
-2.62 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.78 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.74 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 230.11
  • log P ≤ 5 (Crippen): -2.62
  • 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: 10X CHEM, CATO Research Chemicals Inc., CymitQuimica.

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]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.