Products for Research Use Only

CD73-IN-4

CAT: 0013-GTR19165710-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19165710-02Size:5 mg
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Description
CD73-IN-4 is a potent, selective inhibitor of CD73, featuring a methylenephosphonic acid pharmacophore. This compound is a valuable research tool for investigating CD73 function in oncology and immunology, supporting both in vitro enzymatic assays and in vivo studies on tumor microenvironment and immune response modulation.
CAS Number
2216764-29-1
Product Name Alternative
Differentiation, cluster, CD73, CD73 IN 4, CD73IN4, CD-73-IN-4, CD73-IN-4, 5'-Ribonucleotide phosphohydrolase, acid, cancer, inhibit, immunology, methylenephosphonic, Inhibitor
Field of Research
Immunology & Inflammation
Purity
98.20% (May vary between batches)
Solubility
DMSO:125 mg/mL (269.51 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (8.62 mM)
Smiles
O[C@H]1[C@H] (N2C=3C (C=N2) =C (NC4CCCC4) N=C (Cl) N3) O[C@H] (COCP (=O) (O) O) [C@H]1O
Molecular Formula
C16H23ClN5O7P
Molecular Weight
463.81
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

((((2R,3S,4R,5R)-5-(6-Chloro-4-(cyclopentylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)methyl)phosphonic acid
CAS Number2216764-29-1
PubChem CID135348940
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
Molecular FormulaC16H23ClN5O7P
Molecular Weight463.8
XLogP-0.6
Topological Polar Surface Area172
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity641
SMILES
C1CCC(C1)NC2=C3C=NN(C3=NC(=N2)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)COCP(=O)(O)O)O)O
InChI
InChI=1S/C16H23ClN5O7P/c17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27/h5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27)/t10-,11-,12-,15-/m1/s1
InChIKey
IVHVIBKVJIZKOC-RTWAVKEYSA-N
Chemical Structure
2D Structure
2D structure of ((((2R,3S,4R,5R)-5-(6-Chloro-4-(cyclopentylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)methyl)phosphonic acid
CAS: 2216764-29-1
CID: 135348940
Formula: C16H23ClN5O7P
MW: 463.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight463.8
XLogP3-0.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass463.1023628
Monoisotopic Mass463.1023628
Topological Polar Surface Area172 Ų
Heavy Atom Count30
Formal Charge0
Complexity641
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes