EFdA-TP

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Description

EFdA-TP is a potent nucleoside reverse transcriptase (RT) inhibitor. EFdA-TP inhibits RT-catalyzed DNA synthesis as an effective immediate or delayed chain terminator (ICT or DCT) . EFdA-TP inhibits HIV-1 RT with multiple mechanisms[1].

CAS Number

950913-56-1

UNSPSC

12352005

Target

DNA/RNA Synthesis; HIV; Reverse Transcriptase

Type

Reference compound

Related Pathways

Anti-infection; Cell Cycle/DNA Damage

Applications

COVID-19-anti-virus

Field of Research

Infection

Assay Protocol

https://www.medchemexpress.com/efda-tp.html

Solubility

10 mM in DMSO

Smiles

O=[P](O[P](O[P](O)(O)=O)(O)=O)(O)OC[C@]1(O[C@@](C[C@@H]1O)([H])N2C3=NC(F)=NC(N)=C3N=C2)C#C

Molecular Formula

C12H15FN5O12P3

Molecular Weight

533.19

References & Citations

[1]Eleftherios Michailidis, et al. 4'-Ethynyl-2-fluoro-2'-deoxyadenosine (EFdA) inhibits HIV-1 reverse transcriptase with multiple mechanisms. J Biol Chem. 2014 Aug 29;289 (35) :24533-48.|[2]Martin Markowitz, et al. 4'-Ethynyl-2-fluoro-2'-deoxyadenosine, MK-8591: a novel HIV-1 reverse transcriptase translocation inhibitor. Curr Opin HIV AIDS. 2018 Jul;13 (4) :294-299.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Isoform

HIV-1

Chemical Information

Islatravir triphosphate

CAS Number	950913-56-1
PubChem CID	44568060
IUPAC Name	[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular Formula	C12H15FN5O12P3
Molecular Weight	533.19
XLogP	-4.4
Topological Polar Surface Area	259
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	9
Heavy Atom Count	33
Formal Charge	0
Complexity	946

SMILES

C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1

InChIKey

BUMPFXRZUYYODO-QRPMWFLTSA-N

Chemical Structure

2D Structure

CAS: 950913-56-1

CID: 44568060

Formula: C12H15FN5O12P3

MW: 533.19

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	533.19
XLogP3	-4.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	9
Exact Mass	532.99141009
Monoisotopic Mass	532.99141009
Topological Polar Surface Area	259 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	946
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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EFdA-TP

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