| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:42:20 UTC |
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| Update Date | 2016-11-09 01:15:27 UTC |
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| Accession Number | CHEM016749 |
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| Identification |
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| Common Name | Lamivudine |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HMDB Contaminants - Urine
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 2',3' Dideoxy 3' thiacytidine | MeSH | | BCH-189 | MeSH | | BCH 189 | MeSH | | 2',3'-Dideoxy-3'-thiacytidine | MeSH | | 3TC | MeSH | | Lamivudine | MeSH | | Lamivudine, (2S-cis)-isomer | MeSH | | Epivir | MeSH |
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| Chemical Formula | C8H11N3O3S |
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| Average Molecular Mass | 229.250 g/mol |
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| Monoisotopic Mass | 229.052 g/mol |
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| CAS Registry Number | 134678-17-4 |
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| IUPAC Name | 1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-4-imino-1,4-dihydropyrimidin-2-ol |
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| Traditional Name | lamivudine |
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| SMILES | [H][C@]1(CO)O[C@]([H])(CS1)N1C=CC(=N)N=C1O |
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| InChI Identifier | 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+/m1/s1 |
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| InChI Key | JTEGQNOMFQHVDC-RQJHMYQMSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 3'-thia pyrimidine nucleosides. These are nucleoside analogues with a structure that consists of a pyrimidine base, which is N-substituted at the 1-position with a 3'-thia derivative (1,3-oxazolidine) of the ribose moiety that is characteristic of nucleosides. |
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| Kingdom | Organic compounds |
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| Super Class | Nucleosides, nucleotides, and analogues |
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| Class | Nucleoside and nucleotide analogues |
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| Sub Class | 3'-thia pyrimidine nucleosides |
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| Direct Parent | 3'-thia pyrimidine nucleosides |
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| Alternative Parents | |
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| Substituents | - 3'-thia pyrimidine nucleoside
- Aminopyrimidine
- Pyrimidone
- Hydropyrimidine
- Pyrimidine
- Imidolactam
- Monothioacetal
- Oxathiolane
- Heteroaromatic compound
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Primary alcohol
- Amine
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0910000000-93346cf49eef73914c7c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-4900000000-07c6901608fdcd9b93b8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-9600000000-5e58e487d2a852e72115 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-4970000000-db3826710ed881faa506 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00n0-1900000000-f8fcf86f0a9e8e88d032 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9100000000-7bf9d4c9292e16f5a8cf | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 73339 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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