Athanor by arbastro
download
Library

D-Xylulose

Athanor · official

C5H10O5 · 150.13 g/mol

IUPAC name: (3R,4S)-1,3,4,5-tetrahydroxypentan-2-one

Also called D-xylulose, pentose phosphate pathway

Carbohydrates
Open in Athanor
The structure of D-Xylulose
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3R,4S)-1,3,4,5-tetrahydroxypentan-2-one
Synonyms
D-xylulose, pentose phosphate pathway, L-xylulose
+ 31 more

L-threo-Pentulose, L-threo-2-Pentulose, (3R,4S)-1,3,4,5-tetrahydroxypentan-2-one, L-threo-pent-2-ulose, DL1M07LQ7A, CHEBI:17399, DTXSID201315618, RefChem:151986, GlyTouCan:G69371PB, DTXCID401745518, G69371PB, L-Xylulose (1.0 M in water), Xylulose, L-, UNII-DL1M07LQ7A, L-threo-2-Pentulose; L-threo-Pentulose (7CI,8CI); L-Xylulose, L-Xul, L-Xylulose ,98%, SCHEMBL37388, L-threo-2-Pentulose (9CI), orb1737685, XYLULOSE L-ISOMER [MI], ZAQJHHRNXZUBTE-WVZVXSGGSA-N, MFCD00064286, L-Xylulose, 1.0 M aqueous solution, MX07932, threo-2-Pentulose, L-threo-Pentulose, SY286890, HY-113317, CS-0059582, G77004, Q423204

Molecular formula
C5H10O5
Empirical formula
CH2O
Molecular weight
150.13 g/mol
Exact mass
150.05282
CAS number
551-84-8
PubChem CID
22253
Canonical SMILES
C(C(C(C(=O)CO)O)O)O
Isomeric SMILES
C([C@@H]([C@H](C(=O)CO)O)O)O
InChI
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1
InChIKey
ZAQJHHRNXZUBTE-WVZVXSGGSA-N
Molfile

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

Calculated

Heavy atoms
10
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.8
H-bond donors
4
H-bond acceptors
5
Rotatable bonds
4
TPSA (Ų)
98
Formal charge
0
XLogP3
-2.6 PubChem
Complexity
113 PubChem
Stereocenters
2 definedCIP: C3: S · C5: 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

  • C40.00%
  • H6.71%
  • O53.28%

Isotope pattern

100%150.0535.7%151.0561.2%152.057

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
-2.74 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.22 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.47 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 150.13
  • log P ≤ 5 (Crippen): -2.74
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 5

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: BenchChem, CATO Research Chemicals Inc., TargetMol.

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.