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Adenosine triphosphate disodium

PubChem CID
13803
Structure
Adenosine triphosphate disodium_small.png
Adenosine triphosphate disodium_3D_Structure.png
Molecular Formula
Synonyms
  • 987-65-5
  • ATP disodium salt
  • Adenosine triphosphate disodium
  • Adenosine 5'-triphosphate disodium salt
  • Disodium adenosine triphosphate
Molecular Weight
551.14 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Adenosine triphosphate disodium.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

IUPAC Condensed
P-P-P-rAdo.2Na+
Sequence
A
IUPAC
5'-triphospho-adenosine sodium salt

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 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
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

TTWYZDPBDWHJOR-IDIVVRGQSA-L
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 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+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C10H14N5Na2O13P3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

987-65-5

3.3.2 Deprecated CAS

1174161-60-4, 1181748-98-0, 56560-86-2

3.3.3 European Community (EC) Number

3.3.4 ChEMBL ID

3.3.5 DSSTox Substance ID

3.3.6 KEGG ID

3.3.7 NCI Thesaurus Code

3.3.8 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
551.14 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
550.95963508 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
550.95963508 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
285 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
789
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4.2 Chemical Classes

4.2.1 Cosmetics

Cosmetic ingredients (Disodium Adenosine Triphosphate) -> CIR (Cosmetic Ingredient Review)
Skin conditioning
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

5 Spectral Information

5.1 1D NMR Spectra

5.1.1 13C NMR Spectra

1 of 2
Source of Sample
Fluka AG, Buchs, Switzerland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
XL-100
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

5.2 IR Spectra

5.2.1 ATR-IR Spectra

Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Spectrochem Pvt. Ltd.
Catalog Number
10113
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

7 Chemical Vendors

8 Drug and Medication Information

8.1 FDA National Drug Code Directory

8.2 Drug Labels

Active ingredient and drug

9 Use and Manufacturing

9.1 Uses

Cosmetic Ingredient Review Link
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125

9.1.1 Use Classification

Cosmetics -> Skin conditioning
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

9.2 General Manufacturing Information

EPA TSCA Commercial Activity Status

10 Safety and Hazards

10.1 Hazards Identification

10.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 98.9% (92 of 93) of all reports. Pictograms displayed are for 1.1% (1 of 93) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 92 of 93 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 93 reports by companies from 2 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 92 of 93 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 1 of 93 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

10.1.2 Hazard Classes and Categories

Not Classified

10.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Adenosine 5'-(tetrahydrogen triphosphate), disodium salt
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Adenosine 5'-(tetrahydrogen triphosphate), disodium salt: Does not have an individual approval but may be used under an appropriate group standard

10.3 Other Safety Information

Chemical Assessment
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

11 Toxicity

11.1 Toxicological Information

11.1.1 Acute Effects

12 Literature

12.1 Consolidated References

12.2 Chemical Co-Occurrences in Literature

12.3 Chemical-Gene Co-Occurrences in Literature

12.4 Chemical-Disease Co-Occurrences in Literature

13 Patents

13.1 Chemical Co-Occurrences in Patents

13.2 Chemical-Disease Co-Occurrences in Patents

13.3 Chemical-Gene Co-Occurrences in Patents

14 Biological Test Results

14.1 BioAssay Results

15 Classification

15.1 NCI Thesaurus Tree

15.2 ChemIDplus

15.3 ChEMBL Target Tree

15.4 UN GHS Classification

15.5 EPA CPDat Classification

15.6 NORMAN Suspect List Exchange Classification

15.7 EPA DSSTox Classification

15.8 EPA TSCA and CDR Classification

16 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Adenosine 5'-(tetrahydrogen triphosphate), disodium salt
    https://services.industrialchemicals.gov.au/search-assessments/
    Adenosine 5'-(tetrahydrogen triphosphate), disodium salt
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Adenosine 5'-(tetrahydrogen triphosphate), sodium salt (1:2)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Adenosine 5'-(tetrahydrogen triphosphate), disodium salt
    https://chem.echa.europa.eu/100.012.345
    Adenosine 5'-(tetrahydrogen triphosphate), disodium salt (EC: 213-579-1)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/46346
  6. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  7. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  8. Cosmetic Ingredient Review (CIR)
  9. EPA Chemical and Products Database (CPDat)
  10. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  11. DailyMed
  12. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  13. National Drug Code (NDC) Directory
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  14. NCI Thesaurus (NCIt)
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  15. SpectraBase
    ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE), DISODIUM SALT,HYDRATED
    https://spectrabase.com/spectrum/5r7crroqgO0
    ADENOSINE, 5'-(TETRAHYDROGEN TRIPHOSPHATE), DISODIUM SALT
    https://spectrabase.com/spectrum/5qli5zSkrNh
    Adenosine-5'-triphosphoric acid, disodium salt
    https://spectrabase.com/spectrum/Hd8ANDsOW9l
  16. Wikidata
    adenosine triphosphate disodium
    https://www.wikidata.org/wiki/Q27122211
  17. PubChem
  18. GHS Classification (UNECE)
CONTENTS