Deoxyuridine
Athanor · official
C9H12N2O5 · 228.2 g/mol
IUPAC name: 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Also called dU, 2-deoxyuridine
Names and identifiers
- IUPAC name
- 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
- Synonyms
- dU, 2-deoxyuridine, 1-((2S,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione
+ 3 more
2'-Deoxy-|A-uridine, 2'-Deoxy-alpha-uridine, SCHEMBL114598
- Molecular formula
- C9H12N2O5
- Empirical formula
- C9H12N2O5
- Molecular weight
- 228.2 g/mol
- Exact mass
- 228.07462
- CAS number
- 951-78-0
- PubChem CID
- 1263358
- Canonical SMILES
- C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
- Isomeric SMILES
- C1[C@@H]([C@H](O[C@@H]1N2C=CC(=O)NC2=O)CO)O
- InChI
- InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8-/m0/s1
- InChIKey
- MXHRCPNRJAMMIM-BBVRLYRLSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 16
- Rings
- 2
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.56
- H-bond donors
- 3
- H-bond acceptors
- 5
- Rotatable bonds
- 2
- TPSA (Ų)
- 104.5 computed here · PubChem 99.1
- Formal charge
- 0
- XLogP3
- -1.6 PubChem
- Complexity
- 343 PubChem
- Stereocenters
- 3 definedCIP: C3: R · C5: S · C15: S
- 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
- C47.37%
- H5.30%
- N12.28%
- O35.05%
Isotope pattern
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
- -1.82 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.25 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.46 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 228.2
- log P ≤ 5 (Crippen): -1.82
- H-bond donors ≤ 5: 3
- 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: CATO Research Chemicals Inc., Pharmacore Co., Limited, BOC Sciences.
Always read the supplier’s safety data sheet before working with it.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.