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PSB-12379 - 99%, high purity , CAS No.1802226-78-3

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PSB-12379 - 99%, high purity , CAS No.1802226-78-3

COA

Grade & Purity:

≥99%

Cas Number: 1802226-78-3
Molecular Weight: 515.35
PubChem CID: 122207761

In stock

Item Number

P649737

Grouped product items
SKU	Size	Availability	Price
P649737-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$204.90
P649737-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$312.90
P649737-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$672.90

View related series

CD73 (24) Immunology/Inflammation (1929)

Basic Description

Specifications & Purity	≥99%
Biochemical and Physiological Mechanisms	PSB-12379, a nucleotide analogue, is a potent Ecto-5'-Nucleotidase ( CD73 ) inhibitor with K i s of 9.03 nM (rat) and 2.21 nM (human).
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	PSB-12379, a nucleotide analogue, is a potent Ecto-5'-Nucleotidase ( CD73 ) inhibitor with K i s of 9.03 nM (rat) and 2.21 nM (human) In Vitro Metabolism : Only a small percentage (<23%) of PSB-12379 (10g) is metabolized under the applied conditions, while >77% of the compounds are recovered unchanged after a long incubation for 8 h. PSB-12379 (10g) is somewhat less stable, and 56% are metabolized within 8 h. Hydrolytic cleavage of the glycosidic bond, which is a typical phase I reaction of nucleosides and nucleotides, was observed as the main reaction. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:Ki: 9.03 nM (rat), 2.21 nM (human) (Ecto-5’-Nucleotidase)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Nucleosides, nucleotides, and analogues
  - Class Purine nucleotides
    - Subclass Purine ribonucleotides

Kingdom	Organic compounds
Superclass	Nucleosides, nucleotides, and analogues
Class	Purine nucleotides
Subclass	Purine ribonucleotides
Intermediate Tree Nodes	Not available
Direct Parent	Purine ribonucleoside monophosphates
Alternative Parents	Glycosylamines 6-alkylaminopurines Pentoses Bisphosphonates Benzylamines Secondary alkylarylamines Aminopyrimidines and derivatives Phosphonic acid esters N-substituted imidazoles Imidolactams Tetrahydrofurans Organic phosphonic acids Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Purine ribonucleoside monophosphate - 6-alkylaminopurine - N-glycosyl compound - Glycosyl compound - Pentose monosaccharide - 6-aminopurine - Purine - Imidazopyrimidine - Bisphosphonate - Benzylamine - Secondary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Phosphonic acid ester - N-substituted imidazole - Monosaccharide - Monocyclic benzene moiety - Heteroaromatic compound - Tetrahydrofuran - Organophosphonic acid derivative - Organophosphonic acid - Imidazole - Azole - Secondary alcohol - 1,2-diol - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
External Descriptors	Not available
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)

NT5E Tchem 5'-nucleotidase (1 Activities)

Discover Target: NT5E

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
INCHI	InChI=1S/C18H23N5O9P2/c24-14-12(7-31-34(29,30)10-33(26,27)28)32-18(15(14)25)23-9-22-13-16(20-8-21-17(13)23)19-6-11-4-2-1-3-5-11/h1-5,8-9,12,14-15,18,24-25H,6-7,10H2,(H,29,30)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1
InChIKey	DMBYYIJBPDWQFF-SCFUHWHPSA-N
Smiles	C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O
Isomeric SMILES	C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O
PubChem CID	122207761
Molecular Weight	515.35

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	H2O : 125 mg/mL (242.55 mM; Need ultrasonic) DMSO : ≥ 5 mg/mL (9.70 mM)
Molecular Weight	515.400 g/mol
XLogP3	-2.600
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	9
Exact Mass	515.097 Da
Monoisotopic Mass	515.097 Da
Topological Polar Surface Area	209.000 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	785.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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

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