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Molecule
Brivudine
CAS: 69304-47-8 · C11H13BrN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69304-47-8
- Molecular Formula
- C11H13BrN2O5
- Molecular Mass
- 333.14 g/mol
Identifiers
CAS Registry Number
69304-47-8
SMILES
O=c1nc(O)c(/C=C/Br)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
ODZBBRURCPAEIQ-PIXDULNESA-N
InChI
InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
Names and Synonyms
- Brivudine Common Name
- Uridine, 5-[(1E)-2-bromoethenyl]-2′-deoxy- Synonym
- Uridine, 5-(2-bromoethenyl)-2′-deoxy-, (E)- Synonym
- 5-[(1E)-2-Bromoethenyl]-2′-deoxyuridine Synonym
- BVDU Synonym
- (E)-5-(2-Bromovinyl)deoxyuridine Synonym
- (E)-5-O-(2-bromoethenyl)-2′-deoxyuridine Synonym
- Brivudine Synonym
- 5-[(E)-2-Bromoethenyl]-2′-deoxyuridine Synonym
- Helpin Synonym
- (E)-5-(2-Bromovinyl)-2′-deoxyuridine Synonym
- Brivudin Synonym
- Bromovinyldeoxyuridine Synonym
- RP 101 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.14 g/mol | CAS Common Chemistry |
| 333.13800000000003 g/mol | RDKit | |
| 333.138 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1C=CBr)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ODZBBRURCPAEIQ-PIXDULNESA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | Brivudine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | -0.04479999999999984 | RDKit |
| -0.0448 | RDKit | |
| Molar Refractivity | 69.74240000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 332.000783616 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.
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MW = 333.14 g/mol. Edit any field — others recompute live.
