AP4A - Solution

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CAS Number

5542-28-9

Synonyms

(AppppA)

UNSPSC

12352208

UNSPSC Description

Nucleic acids

HS Code

29349990

eClass Number

34160990

eClass Product Group

Nucleinsäure nicht klassifiziert

Concentration

10 mM

Shipping Conditions

Shipped on gel packs

Storage Conditions

Store at -20 °C Short term exposure up to 1 week cumulative to ambient temperature possible.

Shelf Life

12 months after date of delivery

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

Product Datasheet

Product MSDS

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