Cas no 1062-98-2 (Adenosine 5'-(pentahydrogen tetraphosphate))

Adenosine 5'-(pentahydrogen tetraphosphate) structure
1062-98-2 structure
Product Name:Adenosine 5'-(pentahydrogen tetraphosphate)
CAS No:1062-98-2
MF:C10H17N5O16P4
MW:587.160925626755
CID:174226
PubChem ID:14003
Update Time:2025-04-19

Adenosine 5'-(pentahydrogen tetraphosphate) Chemical and Physical Properties

Names and Identifiers

    • Adenosine5'-(pentahydrogen tetraphosphate)
    • [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
    • adenosine 5'-tetraphosphate
    • Adenosine tetraphosphate
    • Atetra P
    • BRN 0075879
    • p4A
    • ATPP
    • Adenosine-5'-tetraphosphoric acid
    • Adenosine 5'-tetraphosphoric acid
    • AtetraP
    • Adenosine tetraphosphate (6CI)
    • Adenosine 5'-tetraphosphate (7CI)
    • Adenosine 5'-(pentahydrogen tetraphosphate)
    • UNII-DBK98M4ZT7
    • SCHEMBL376008
    • BDBM50292504
    • Adenosine 5-tetraphosphate
    • ((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl pentahydrogen tetraphosphate
    • Q27103009
    • DBK98M4ZT7
    • 4-26-00-03658 (Beilstein Handbook Reference)
    • 1062-98-2
    • Adenosine-5'-Tetraphosphate
    • adenosine 5''-(pentahydrogen tetraphosphate)
    • C10H17N5O16P4
    • DTXSID901261206
    • CHEBI:18334
    • C03483
    • CHEMBL490984
    • C10-H17-N5-O16-P4
    • {[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid
    • Adenosine tetraphosphate (6CI)
    • AtetraP
    • 5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine
    • Inchi： 1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
    • InChI Key： WWMWAMFHUSTZTA-KQYNXXCUSA-N
    • SMILES： P(=O)(O)(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O

Computed Properties

  • Exact Mass: 586.96221
  • Monoisotopic Mass: 586.962076
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 10
  • Complexity: 967
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: _6.8
  • Topological Polar Surface Area: 326

Experimental Properties

  • Density: 2.74
  • Boiling Point: 1020.7°Cat760mmHg
  • Flash Point: 571.1°C
  • PSA: 325.66
  • LogP: -0.93080

Adenosine 5'-(pentahydrogen tetraphosphate) Production Method

Production Method 1

Reaction Conditions
1.1R:R:Et3N, S:DMF, 48 h, rt
2.1R:Bu4NOH, S:H2O, S:DMF, 2 h, rt
2.2R:Et3N ?AcOH, rt
Reference
Nucleoside Tetra- and Pentaphosphates Prepared Using a Tetraphosphorylation Reagent Are Potent Inhibitors of Ribonuclease A
By Shepard, Scott M. et al, Journal of the American Chemical Society, 2019, 141(46), 18400-18404

Production Method 2

Reaction Conditions
1.1R:R:MgCl2, R:KCl, C:9024-82-2, C:9031-26-9, S:H2O, 2.5 h, 37°C, pH 8
1.2R:R:ZnCl2, 1-2 h, 37°C; 37°C → 4°C
Reference
Enzymic synthesis of diadenosine 5',5'''-P1,P4-tetraphosphate (Ap4A) analogs by stress protein LysU
By Theoclitou, Maria Elena et al, Journal of the Chemical Society, 1994, (5), 659-661

Production Method 3

Reaction Conditions
1.1R:4-Ethylmorpholine, R:MgCl2, S:THF, S:H2O
Reference
Magnesium(II) ion-mediated conversion of mono- and oligonucleotides to 5'-polyphosphates in aqueous solution
By Sawai, Hiroaki et al, Tetrahedron Letters, 1993, 34(30), 4801-4

Production Method 4

Reaction Conditions
1.1
Reference
Enzymic process for producing diadenosine tetraphosphate and derivatives thereof
By Dombou, Munehiko et al, Eur. Pat. Appl., From Eur. Pat. Appl., 247819, 02 Dec 1987, 247819, 02 Dec 1987

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(CAS:1062-98-2)Adenosine 5'-tetraphosphate
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Quantity:10g
Purity:97%
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(CAS:1062-98-2)Adenosine 5'-tetraphosphate
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Quantity:10g
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