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D-Threose

Athanor · official

C4H8O4 · 120.1 g/mol

IUPAC name: (2R,3S)-2,3,4-trihydroxybutanal

Also called tetrose

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

Names and identifiers

IUPAC name
(2R,3S)-2,3,4-trihydroxybutanal
Synonyms
tetrose, L-Threose, Threose, L-
+ 30 more

L-Threofuranose, MHH79K1BVR, CHEBI:21405, DTXSID40915184, RefChem:397532, GlyTouCan:G77428YW, DTXCID901475619, G77428YW, 202-419-6, (2R,3S)-2,3,4-trihydroxybutanal, L-threo-tetrose, UNII-MHH79K1BVR, (2R,3S)-2,3,4-Trihydroxy-butanal; [R-(R*,S*)]-2,3,4-Trihydroxy-butanal; L-Threofuranose, EINECS 202-419-6, L-(+)-Threosesyrup, L-THREOSE [MI], L-Threose - aqueous solution, SCHEMBL117909, orb2939643, SCHEMBL7718568, YTBSYETUWUMLBZ-IMJSIDKUSA-N, DTXSID601017426, GEO-04659, TYD-00954, AKOS016844121, CS-W021028, HY-W040288, MT06722, Q27109399, F49E7756-40E6-4325-AABD-CAE8087B66F9

Molecular formula
C4H8O4
Empirical formula
CH2O
Molecular weight
120.1 g/mol
Exact mass
120.04226
CAS number
95-43-2
PubChem CID
5460672
Canonical SMILES
C(C(C(C=O)O)O)O
Isomeric SMILES
C([C@@H]([C@H](C=O)O)O)O
InChI
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1
InChIKey
YTBSYETUWUMLBZ-IMJSIDKUSA-N
Molfile

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

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.75
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
3
TPSA (Ų)
77.8
Formal charge
0
XLogP3
-2.2 PubChem
Complexity
72 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%120.0424.6%121.046122.047

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
-2.1 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.94 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.8 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 120.1
  • log P ≤ 5 (Crippen): -2.1
  • H-bond donors ≤ 5: 3
  • 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: AKos Consulting & Solutions, AA BLOCKS, EvitaChem.

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.