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Molecule
Lamivudine
CAS: 134678-17-4 · C8H11N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134678-17-4
- Molecular Formula
- C8H11N3O3S
- Molecular Mass
- 229.26 g/mol
Identifiers
CAS Registry Number
134678-17-4
SMILES
N=c1ccn([C@@H]2CS[C@H](CO)O2)c(O)n1
InChI Key
JTEGQNOMFQHVDC-NKWVEPMBSA-N
InChI
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
Names and Synonyms
- Lamivudine Synonym
- 2(1H)-Pyrimidinone, 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]- Synonym
- 2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2R-cis)- Synonym
- 1,3-Oxathiolane, 2(1H)-pyrimidinone deriv. Synonym
- 4-Amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone Synonym
- (-)-BCH 189 Synonym
- GR 109714X Synonym
- Lamivudine Synonym
- BCH 189, (-)- Synonym
- (-)-2′-Deoxy-3′-thiacytidine Synonym
- β-L-3′-Thia-2′,3′-dideoxycytidine Synonym
- Epivir Synonym
- Zeffix Synonym
- Heptovir Synonym
- Epivir HBV Synonym
- L-SddC Synonym
- Zefix Synonym
- Hepitec Synonym
- β-L-2′,3′-Dideoxy-3′-thiacytidine Synonym
- 3TC Synonym
- Lamivir Synonym
- Heptodin Synonym
- Virolam Synonym
- 2-Hydroxymethyl-5-(cytosin-1-yl)-1,3-oxathiolane Synonym
- cis(-)-2-Hydroxymethyl-5-(cytosin-1-yl)-1,3-oxathiolane Synonym
- Lamidine Synonym
- 29: PN: WO2016077321 SEQID: 29 claimed sequence Synonym
- Hiviral Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.26 g/mol | CAS Common Chemistry |
| 229.261 g/mol | RDKit | |
| 229.254 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(SC2)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N | CAS Common Chemistry |
| Melting Point | 160-162 °C | CAS Common Chemistry |
| Name | Lamivudine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 91.36000000000001 Ų | RDKit |
| 91.36 Ų | RDKit | |
| LogP | -0.35143 | RDKit |
| -0.3514 | RDKit | |
| Molar Refractivity | 53.20030000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 229.052112212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 229.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N3O3S.
