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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
Names and Synonyms:
Bromodeoxyuridine
Uridine, 5-bromo-2′-deoxy-
5-Bromo-2′-deoxyuridine
5-BDU
BDU
Bromodeoxyuridine
5-Bromodeoxyuridine
5-Bromouracil deoxyriboside
BUdR
5-Bromodesoxyuridine
Broxuridine
NSC 38297
BrdUrd
5-Bromo-2′-desoxyuridine
2′-Deoxy-5-bromouridine
BRUDR
5-Bromouracil-2-deoxyriboside
(+)-5-Bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
BrdU
5-Bromouracil-2′-deoxyriboside
Identifiers:
SMILES:
O=c1nc(O)c(Br)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
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
Key Properties
Melting Point
192.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.10 g/mol | CAS Common Chemistry |
| 307.1000000000001 g/mol | RDKit | |
| 305.985133552 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| LogP | -0.6479000000000001 | RDKit |
| Molar Refractivity | 59.48140000000003 | RDKit |
