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Brivudine
CAS: 69304-47-8 | C11H13BrN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69304-47-8
Molecular Formula:
C11H13BrN2O5
Molecular Mass:
333.14 g/mol
Names and Synonyms:
Brivudine
Uridine, 5-[(1E)-2-bromoethenyl]-2′-deoxy-
Uridine, 5-(2-bromoethenyl)-2′-deoxy-, (E)-
5-[(1E)-2-Bromoethenyl]-2′-deoxyuridine
BVDU
(E)-5-(2-Bromovinyl)deoxyuridine
(E)-5-O-(2-bromoethenyl)-2′-deoxyuridine
Brivudine
5-[(E)-2-Bromoethenyl]-2′-deoxyuridine
Helpin
(E)-5-(2-Bromovinyl)-2′-deoxyuridine
Brivudin
Bromovinyldeoxyuridine
RP 101
Identifiers:
SMILES:
O=c1nc(O)c(/C=C/Br)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
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
Key Properties
Melting Point
164-166 °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 | 333.14 g/mol | CAS Common Chemistry |
| 333.13800000000003 g/mol | RDKit | |
| 332.000783616 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| LogP | -0.04479999999999984 | RDKit |
| Molar Refractivity | 69.74240000000002 | RDKit |
