Emtricitabine - Moligand™, ≥98% , Human immunodeficiency virus type 1 reverse transcriptase inhibitor, CAS No.143491-57-0, Human immunodeficiency virus type 1 reverse transcriptase inhibitor

CAS: 143491-57-0 Cat. No.: E125328 Molecular Weight: 247.25 EC Number: 604-363-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

Emtricitabine | EMTRICITABINE COMPONENT OF DESCOVY | (-)-(2R,5S)-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine | 524-W-91 | EMTRICITABINE [ORANGE BOOK] | MFCD00870151 | FTC-((-)) | AKOS015853098 | MLS003882429 | Ftc, dl- | Tox21_112193 | XQSP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Emtricitabine is a nucleoside reverse transcriptase inhibitor with an IC50 of 27.7 μM.
A HIV-1 reverse transcriptase (HIV-1 RT) inhibitor

Specifications

Synonyms

Emtricitabine | EMTRICITABINE COMPONENT OF DESCOVY | (-)-(2R, 5S)-5-fluoro-1-[2-(hydroxymethyl)-1, 3-oxathiolan-5-yl]cytosine | 524-W-91 | EMTRICITABINE [ORANGE BOOK] | MFCD00870151 | FTC-((-)) | AKOS015853098 | MLS003882429 | Ftc, dl- | Tox21_112193 | XQSP

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Emtricitabine is a nucleoside analogue which inhibits the reverse nucleoside transcriptase enzyme. Structurally this antiviral agent is similar to Lamivudine. This agent is effective at targeting HIV and HBV viruses since these viruses replicate in a reve

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753725
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753725
• Canonical Smiles: C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F
• IUPAC Name: 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
• InChIKey: XQSPYNMVSIKCOC-NTSWFWBYSA-N
• INCHI: 1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
• Isomeric SMILES: C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F
• Molecular Weight: 247.25
• Reaxy-Rn: 11732976
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11732976&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues
      • Subclass 3'-thia pyrimidine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: 3'-thia pyrimidine nucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: 3'-thia pyrimidine nucleosides
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Halopyrimidines Aryl fluorides Hydropyrimidines Imidolactams Oxathiolanes Heteroaromatic compounds Monothioacetals Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary alcohols Primary amines Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3'-thia pyrimidine nucleoside - Aminopyrimidine - Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Hydropyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Monothioacetal - Oxathiolane - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Primary amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound 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.
• External Descriptors: organofluorine compound - pyrimidone - nucleoside analogue - monothioacetal

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Discover Target: HTR3A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

Discover Target: CACNA1C

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

Discover Target: SLC29A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

Discover Target: ADRA2B

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HRH3 Tclin Histamine H3 receptor (10389 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

Discover Target: CHRNA4

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Associated Targets(non-human)

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

Discover Target: Npy1r

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Cckar Cholecystokinin A receptor (90 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pde4d Phosphodiesterase 4D (4 Activities)

Discover Target: Pde4d

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

Discover Target: Abcc1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Marmota monax (83 Activities)

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Human alphaherpesvirus 1 (11089 Activities)

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Hepatitis B virus (7925 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Newcastle disease virus (78 Activities)

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Vesicular stomatitis virus (4460 Activities)

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Human immunodeficiency virus 2 (5592 Activities)

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Human immunodeficiency virus (3636 Activities)

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Anas sp. (58 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Woodchuck hepatitis virus (122 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (≥ 50 mg/ml), water (≥ 50 mg/ml), and ethanol (≥ 17 mg/ml)., Soluble in DMSO (≥ 50 mg/ml), water (≥ 50 mg/ml), and ethanol (≥ 17 mg/ml).
• Specific Rotation[α]: -140° (C=0.25,MeOH)
• Melt Point(°C): 155 °C
• Molecular Weight: 247.250 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 247.043 Da
• Monoisotopic Mass: 247.043 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 374.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Liu Youhua, Liu Jiaqi, Ren Ruiti, Xin Zimeng, Luo Yaojun, Chen Yushi, Huang Chaoqun, Liu Yuxi, Yang Tongyudan, Wang Xinxia.  (2025)  Short-term and long-term high-fat diet promote metabolic disorder through reprogramming mRNA m6A in white adipose tissue by gut microbiota.  Microbiome,  13  (1): (1-17).  [PMID:40091072] [10.1186/s40168-025-02047-4]

2. Haoran Wang, Tong Xu, Shuaishuai Xin, Guocheng Liu, Qinghua Yan, Dong Ma, Yanlong Sun, Chengzhi Zhou, Yanjun Xin, Ya-nan Zhang.  (2025)  Nucleoside structure promotes the degradation of antiviral drugs in simulated sunlight-activated periodate system.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.133922]