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BAY-545

CAT: 0931-T8512-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T8512-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1699717-32-2
Target
Adenosine Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Purity
0.9805
Bioactivity
BAY-545 is an antagonist of A2B adenosine receptor (IC50 : 59 nM) .
Smiles
CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O
Molecular Formula
C18H22F3N3O4S
Molecular Weight
433.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CAS Number1699717-32-2
PubChem CID118016229
IUPAC Name3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
Molecular FormulaC18H22F3N3O4S
Molecular Weight433.4
XLogP2.7
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity669
SMILES
CCN1C(=O)C2=C(N(C1=O)CCC(F)(F)F)SC(=C2C)C(=O)N3CCC(CC3)O
InChI
InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3
InChIKey
NTYVAKNEYLJAPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CAS: 1699717-32-2
CID: 118016229
Formula: C18H22F3N3O4S
MW: 433.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass433.12831185
Monoisotopic Mass433.12831185
Topological Polar Surface Area109 Ų
Heavy Atom Count29
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
ZSC71732-01BAY-545
A20116-200BAY-545 200mg
A20116-10BAY-545 10mg
A20116-5BAY-545 5mg
A20116-1BAY-545 1mg
A20116-100BAY-545 100mg
A20116-50BAY-545 50mg
A20116-25BAY-545 25mg
A20116-10mM-DBAY-545 10mM * 1mL in DMSO
461602-01OR 545

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