Back to Search
Molecule
Bromodeoxyuridine
CAS: 59-14-3 · C9H11BrN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59-14-3
- Molecular Formula
- C9H11BrN2O5
- Molecular Mass
- 307.10 g/mol
Identifiers
CAS Registry Number
59-14-3
SMILES
O=c1nc(O)c(Br)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
WOVKYSAHUYNSMH-RRKCRQDMSA-N
InChI
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Names and Synonyms
- Bromodeoxyuridine Common Name
- Uridine, 5-bromo-2′-deoxy- Synonym
- 5-Bromo-2′-deoxyuridine Synonym
- 5-BDU Synonym
- BDU Synonym
- Bromodeoxyuridine Synonym
- 5-Bromodeoxyuridine Synonym
- 5-Bromouracil deoxyriboside Synonym
- BUdR Synonym
- 5-Bromodesoxyuridine Synonym
- Broxuridine Synonym
- NSC 38297 Synonym
- BrdUrd Synonym
- 5-Bromo-2′-desoxyuridine Synonym
- 2′-Deoxy-5-bromouridine Synonym
- BRUDR Synonym
- 5-Bromouracil-2-deoxyriboside Synonym
- (+)-5-Bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione Synonym
- BrdU Synonym
- 5-Bromouracil-2′-deoxyriboside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.10 g/mol | CAS Common Chemistry |
| 307.1000000000001 g/mol | RDKit | |
| 307.1 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromodeoxyuridine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)N(C=C1Br)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WOVKYSAHUYNSMH-RRKCRQDMSA-N | CAS Common Chemistry |
| Melting Point | 192.5 °C | CAS Common Chemistry |
| Name | 5-Bromo-2′-deoxyuridine | CAS Common Chemistry |
| Bromodeoxyuridine | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | -0.6479000000000001 | RDKit |
| -0.6479 | RDKit | |
| Molar Refractivity | 59.48140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 305.985133552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 307.10 g/mol. Edit any field — others recompute live.
