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Adenosine 5'-triphosphate disodium salt structure
Adenosine 5'-triphosphate disodium salt structure

Adenosine 5'-triphosphate disodium salt

Iupac Name:disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CAS No.:987-65-5
Molecular Weight:507.181023
Introduction: A metabolite of Adenosine (A280400), a multifunctional nucleoside triphosphate used in cells as a coenzyme of intracellular energy transfer. It transports chemical energy within cells for metabolism.
1. Names and Identifiers
1.1 Name
Adenosine 5'-triphosphate disodium salt
1.2 Synonyms

Adenosine triphosphate disodiumsalt Adenosine5'-(tetrahydrogen triphosphate), disodium salt (8CI,9CI) Adetphos ATP disodium ATP disodiumsalt Disodium adenosine 5'-triphosphate Disodium adenosine-5'-triphosphoric acid Disodium ATP Disodiumadenosine triphosphate Disodiumdihydrogen ATP NSC 20268

1.3 CAS No.
987-65-5
1.4 CID
13803
1.5 EINECS(EC#)
213-579-1
1.6 Molecular Formula
C10H14N5Na2O13P3 (isomer)
1.7 Inchi
InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
1.8 InChkey
TTWYZDPBDWHJOR-IDIVVRGQSA-L
1.9 Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]
1.10 Isomers 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)[O-])O)O)N.[Na+].[Na+]
2. Properties
3.1 Density
2.63
3.2 Melting Point
188-190℃
3.3 Boiling Point
951.4°Cat760mmHg
3.4 Flash Point
951.4°Cat760mmHg
3.5 Appearance
Solid.
3.6 Chemical Properties
White powder
3.7 Color/Form
White powder
3.8 Solubility
H2O: 50?mg/mL
3.9 Stability
Stable under normal temperatures and pressures.
3.10 StorageTemp
2-8°C
3.11 Water Solubility
water: 50 mg/mL
3. Use and Manufacturing
4.1 Usage
A metabolite of Adenosine (A280400), a multifunctional nucleoside triphosphate used in cells as a coenzyme of intracellular energy transfer. It transports chemical energy within cells for metabolism.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.2 Risk Statements
R36/37/38
5.3 Safety Statements
S22;S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum
7. Computational chemical data
  • Molecular Weight:507.181023g/mol
  • Molecular Formula:C10H14N5Na2O13P3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:550.95963508
  • Monoisotopic Mass:550.95963508
  • Complexity:789
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:17
  • Topological Polar Surface Area:285
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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