1-[4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
Basic information
- CAS
5116-24-5- Standard SMILES
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1CO- InChIKey
IPAVKOYJGUMINP-UHFFFAOYSA-N- Molecular formula
- C10H14N2O6
- Average molar mass
- 258.23 g/mol
- Monoisotopic mass
- 258.08518617
Names & identifiers
- Preferred name
- 1-[4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
- IUPAC
- 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
- English name
- 5-Hydroxymethyl-2'-deoxyuridine
- Molecular formula
- C10H14N2O6
- Molecular weight
- 258.23
Names & synonyms
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dioneSCHEMBL132733335-Hydroxymethyl-2'-deoxyuridine?NSC749425PD064173DB-051910NS000453925-Hydroxymethyl-2'-deoxyuridine, >=95% (HPLC)1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dioneHMdUdr5-HMdU
Show more names
α-Hydroxythymidine5-HYDROXYMETHYL-2'-D5-hydroxymethyl-2'-dUThymidine, α-hydroxy-alpha-hydroxythymidine5-hydroxymethyldeoxyuridineoxidative DNA damage product
Database identifiers
- CAS
5116-24-5- PubChem CID
- 5201346
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 396
Physicochemical properties
- Melting point
- 176 · 176-179 °C
- Boiling point
- 401.48 °C · 401.48°C (rough estimate)
- Density
- 1.3598 · 1.3598 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- DMSO (Slightly, Sonicated), Methanol (Slightly, Heated), Water (Slightly)
- form
- Solid
- pka
- 9.01 · 9.01±0.10(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- InChI
- InChI=1/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)/t6-,7+,8+/s3
- InChIKey
- IPAVKOYJGUMINP-JUCUSOLINA-N
- SMILES
- O=C1NC(=O)C(CO)=CN1[C@H]1C[C@H](O)[C@@H](CO)O1 |&1:10,12,14,r|
- FDA UNII
- 33 W33JN · EJZ33W33JN
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- YU7600000
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
Uses5-Hydroxymethyl-2’-deoxyuridine acts as a biomarker for the diagnosis for oxidative stress in humans. Used as a diagnostic to for propensitiy for the development of breast cancer.
Additional notes
DefinitionChEBI: A pyrimidine 2'-deoxyribonucleoside composed of 2'-deoxyuridine having a 5-hydroxymethyl substituent.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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