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Adenosine 5'-(pentahydrogen tetraphosphate), 5'-5'-ester with adenosine
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Name

Adenosine 5'-(pentahydrogen tetraphosphate), 5'-5'-ester with adenosine

 EINECS N/A
CAS No. 5542-28-9 Density 2.61g/cm3
PSA 473.21000 LogP -1.28400
Solubility N/A Melting Point N/A
Formula C20H28 N10 O19 P4 Boiling Point 1250.6°Cat760mmHg
Molecular Weight 836.393 Flash Point 710.1°C
Transport Information N/A Appearance N/A
Safety Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and POx. Risk Codes N/A
Molecular Structure Molecular Structure of 5542-28-9 ([[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate) Hazard Symbols N/A
Synonyms

Adenosine5'-(pentahydrogen tetraphosphate), 5'®5'-ester with adenosine (8CI); Adenosine5'-tetraphosphate, 5'-ester with adenosine (7CI); 5'-Adenylic acid, 5'®5'-anhydride with adenosine5'-triphosphate (8CI); 5',5'''-Diadenosine tetraphosphate;Adenosine-5'-tetraphospho-5'-adenosine; Ap4A; AppppA; Diadenosine5',5'''-P1,P4-tetraphosphate; Diadenosine tetraphosphate;P1,P4-Di(adenosin-5'-yl)tetraphosphate; P1,P4-Diadenosine-5'-tetraphosphate

Article Data 2

Adenosine 5'-(pentahydrogen tetraphosphate), 5'-5'-ester with adenosine Chemical Properties

The Molecular Structure of  Adenosine 5'-(pentahydrogen tetraphosphate), 5'-5'-ester with adenosine (CAS NO.5542-28-9):
Molecular Formula: C20H28N10O19P4 
Molecular Weight: 836.386964 g/mol
IUPAC: [[(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
Nominal Mass: 836 Da
Average Mass: 836.387 Da
Monoisotopic Mass: 836.048263 Da 
ACD/LogP: -5.11
ACD/LogD (pH 5.5): -11.57
ACD/LogD (pH 7.4): -11.6
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 1
Polar Surface Area: 339.65Å2
Index of Refraction: 1.971
Molar Refractivity: 156.86 cm3
Molar Volume: 319.7 cm3
Surface Tension: 191.9 dyne/cm
Density: 2.61 g/cm3
Flash Point: 710.1 °C
Enthalpy of Vaporization: 195.39 kJ/mol
Boiling Point: 1250.6 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
InChI: InChI=1/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
Smiles: n1(c2c(c(ncn2)N)nc1)[C@@H]1O[C@H](CO[P@@](O[P@@](O[P@@](O[P@@](OC[C@H]2O[C@@H](n3c4c(c(ncn4)N)nc3)[C@@H]([C@@H]2O)O)(O)=O)(O)=O)(O)=O)(O)=O)[C@H]([C@H]1O)O

Adenosine 5'-(pentahydrogen tetraphosphate), 5'-5'-ester with adenosine Toxicity Data With Reference

1.    

dns-uns-oth 5 mmol/L

     BBACAQ    Biochimica et Biophysica Acta. 866 (1986),222.

Adenosine 5'-(pentahydrogen tetraphosphate), 5'-5'-ester with adenosine Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and POx.

Adenosine 5'-(pentahydrogen tetraphosphate), 5'-5'-ester with adenosine Specification

 Adenosine 5'-(pentahydrogen tetraphosphate), 5'-5'-ester with adenosine (CAS NO.5542-28-9) is also called as Diadenosine tetraphosphate ; 5',5'''-Diadenosine tetraphosphate ; Diadenosine 5',5'''-P(sup 1),P(sup 2)-tetraphosphate ; Adenosine 5'-tetraphosphate, 5'-ester with adenosine (7CI) .

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