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Lamivudine
CAS: 134678-17-4 | C8H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134678-17-4
Molecular Formula:
C8H11N3O3S
Molecular Mass:
229.26 g/mol
Names and Synonyms:
Lamivudine
2(1H)-Pyrimidinone, 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-
2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2R-cis)-
1,3-Oxathiolane, 2(1H)-pyrimidinone deriv.
4-Amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone
(-)-BCH 189
GR 109714X
Lamivudine
BCH 189, (-)-
(-)-2′-Deoxy-3′-thiacytidine
β-L-3′-Thia-2′,3′-dideoxycytidine
Epivir
Zeffix
Heptovir
Epivir HBV
L-SddC
Zefix
Hepitec
β-L-2′,3′-Dideoxy-3′-thiacytidine
3TC
Lamivir
Heptodin
Virolam
2-Hydroxymethyl-5-(cytosin-1-yl)-1,3-oxathiolane
cis(-)-2-Hydroxymethyl-5-(cytosin-1-yl)-1,3-oxathiolane
Lamidine
29: PN: WO2016077321 SEQID: 29 claimed sequence
Hiviral
Identifiers:
SMILES:
N=c1ccn([C@@H]2CS[C@H](CO)O2)c(O)n1
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
Key Properties
Melting Point
160-162 °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 | 229.26 g/mol | CAS Common Chemistry |
| 229.261 g/mol | RDKit | |
| 229.052112212 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.36000000000001 Ų | RDKit |
| LogP | -0.35143 | RDKit |
| Molar Refractivity | 53.20030000000002 | RDKit |
