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Molecule
Telbivudine
CAS: 3424-98-4 · C10H14N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3424-98-4
- Molecular Formula
- C10H14N2O5
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
3424-98-4
SMILES
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1O
InChI Key
IQFYYKKMVGJFEH-CSMHCCOUSA-N
InChI
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1
Names and Synonyms
- Telbivudine Synonym
- 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-β-L-erythro-pentofuranosyl)-5-methyl- Synonym
- Thymine, 1-(2-deoxy-β-L-erythro-pentofuranosyl)- Synonym
- 1-(2-Deoxy-β-L-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione Synonym
- 2′-Deoxy-L-thymidine Synonym
- L-Thymidine Synonym
- β-L-Thymidine Synonym
- Epavudine Synonym
- NV 02B Synonym
- Telbivudine Synonym
- Sebivo Synonym
- L-Deoxythymidine Synonym
- Tyzeka Synonym
- 32: PN: WO2016077321 SEQID: 32 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| 242.23099999999997 g/mol | RDKit | |
| 242.231 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1C)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IQFYYKKMVGJFEH-CSMHCCOUSA-N | CAS Common Chemistry |
| Melting Point | 186 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Telbivudine | 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 | -1.10198 | RDKit |
| -1.102 | RDKit | |
| Molar Refractivity | 56.51840000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 242.090271548 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 = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O5.
