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BzATP (ammonium salt)

CAT: 0607-B7358-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-B7358-1Size:1 mg
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Description
A P2X7 receptor agonist
CAS Number
112898-15-4
Product Name Alternative
triethylamine rac-((2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3-((4-benzoylbenzoyl)oxy)-4-hydroxytetrahydrofuran-2-yl)methyl triphosphate
Field of Research
Membrane Transporter Ion Channel P2X purinergic receptor
Purity
≥75% (mixture of regioisomers)
Form
A white to off-white solid
Solubility
≤14 mg/ml in DMSO
Smiles
O[C@H]1[C@H](N2C=NC3=C2N=CN=C3N)O[C@H](COP(OP(OP(O)(O)=O)(O)=O)(O)=O)[C@H]1OC(C4=CC=C(C(C5=CC=CC=C5)=O)C=C4)=O.CCN(CC)CC
Molecular Formula
C30H39N6O15P3
Molecular Weight
816.59
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

3'-O-(4-Benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate)--N,N-diethylethanamine (1/1)
CAS Number112898-15-4
PubChem CID71308559
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine
Molecular FormulaC30H39N6O15P3
Molecular Weight816.6
Topological Polar Surface Area306
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Heavy Atom Count54
Formal Charge0
Complexity1300
SMILES
CCN(CC)CC.C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C24H24N5O15P3.C6H15N/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13;1-4-7(5-2)6-3/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1
InChIKey
HVOVBTNCGADRTH-WBLDMZOZSA-N
Chemical Structure
2D Structure
2D structure of 3'-O-(4-Benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate)--N,N-diethylethanamine (1/1)
CAS: 112898-15-4
CID: 71308559
Formula: C30H39N6O15P3
MW: 816.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight816.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count16
Exact Mass816.16862555
Monoisotopic Mass816.16862555
Topological Polar Surface Area306 Ų
Heavy Atom Count54
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-136254-01BzATP (triethylammonium salt)
L465885Linaclotide Ammonium Salt
TRC-N489505-10MGNitarsone Ammonium Salt
TRC-C441110-2.5GCilastatin Ammonium Salt
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