AP4A - Solid

CAT: 0013-GTR19152604Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19152604Size:25 mg

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Description

(AppppA)

CAS Number

5542-28-9

Product Name Alternative

(AppppA), P1- (5'-Adenosyl) P4- (5'-adenosyl) tetraphosphate, Sodium salt

Purity

≥ 95% (HPLC)

Form

Solid; Color: white to off-white

Smiles

C1nc (N) c2c (n ([C@H]3[C@@H] ([C@@H] ([C@H] (O3) COP (=O) (O) OP (=O) (O) OP (=O) (O) OP (=O) (O) OC[C@@H]3[C@H] ([C@H] ([C@@H] (O3) n3cnc4c (N) ncnc34) O) O) O) O) cn2) n1

Molecular Formula

C20H28N10O19P4

Molecular Weight

Theoretical MW: 836.39 g/mol (free acid) ; Detected MW: 836.05 g/mol (free acid)

Storage Conditions

Store at -20 °C

Notes

For research use only.

Applications Notes

Spectroscopic Propertie: λmax 259 nm, ε 27.0 L mmol-1 cm-1 (Tris-HCl, pH 7.5) . Specific Ligands: Ligand for P2Y receptors: Agonist at P2Y 1receptor, at P2Y 2receptor, P2Y 11receptors and P2Y receptors in brain and lung membranes.

Chemical Information

Ap4A

P(1),P(4)-bis(5'-adenosyl) tetraphosphate is a diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P1- and P4-positions. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-).

CAS Number	5542-28-9
PubChem CID	21706
IUPAC Name	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
Molecular Formula	C20H28N10O19P4
Molecular Weight	836.4
XLogP	-8.3
Topological Polar Surface Area	434
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	14
Heavy Atom Count	53
Formal Charge	0
Complexity	1410

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N

InChI

InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

InChIKey

YOAHKNVSNCMZGQ-XPWFQUROSA-N

Chemical Structure

2D Structure

CAS: 5542-28-9

CID: 21706

Formula: C20H28N10O19P4

MW: 836.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	836.4
XLogP3	-8.3
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	14
Exact Mass	836.04826669
Monoisotopic Mass	836.04826669
Topological Polar Surface Area	434 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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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NU-507L	AP4A - Solution
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AP4A - Solid

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