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Molecule
5-Bromouridine
CAS: 957-75-5 · C9H11BrN2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 957-75-5
- Molecular Formula
- C9H11BrN2O6
- Molecular Mass
- 323.10 g/mol
Identifiers
CAS Registry Number
957-75-5
SMILES
O=c1nc(O)c(Br)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
AGFIRQJZCNVMCW-UAKXSSHOSA-N
InChI
InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
Names and Synonyms
- 5-Bromouridine Systematic Name
- Uridine, 5-bromo- Synonym
- 5-Bromouridine Synonym
- (-)-5-Bromouridine Synonym
- NSC 38296 Synonym
- 4-Amino-5-bromo-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.10 g/mol | CAS Common Chemistry |
| 323.099 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Bromouridine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)N(C=C1Br)C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGFIRQJZCNVMCW-UAKXSSHOSA-N | CAS Common Chemistry |
| Melting Point | 181-184 °C (decomp) | CAS Common Chemistry |
| Name | 5-Bromouridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.04 Ų | RDKit |
| 131.58 Ų | chempirical lib | |
| LogP | -1.6771 | RDKit |
| Molar Refractivity | 60.87120000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 321.98004817199995 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
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MW = 323.10 g/mol. Edit any field — others recompute live.
