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Calcium 5'-inosinate

PubChem CID
135565141
Structure
Calcium 5'-inosinate_small.png
Calcium 5'-inosinate_3D_Structure.png
Molecular Formula
Synonyms
  • Calcium 5'-inosinate
  • Calcium inosinate
  • 3387-37-9
  • Ins No.633
  • Calcium inosine-5'-monophosphate
Molecular Weight
386.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2019-01-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Calcium 5'-inosinate.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

IUPAC Condensed
P-rIno.Ca+2
Sequence
N
IUPAC
5'-phosphono-inosine calcium salt

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

calcium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C10H13N4O8P.Ca/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

ZLHWLLPKQPKYJD-MCDZGGTQSA-L
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O.[Ca+2]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C10H11CaN4O8P
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

3387-37-9
38966-29-9

3.3.2 UNII

3.3.3 DSSTox Substance ID

3.3.4 Wikidata

3.3.5 Wikipedia

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
386.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
385.9940412 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
385.9940412 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
181 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
543
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4.2 Experimental Properties

4.2.1 Physical Description

Odourless, colourless or white crystals or powder

4.2.2 Solubility

Sparingly soluble in water

4.2.3 pH

Between 7,0 and 8,0 (0,05 % solution)

5 Spectral Information

5.1 UV Spectra

Maximum absorption of a 20 mg/l solution in 0,01N HCl at 250 nm

7 Chemical Vendors

8 Food Additives and Ingredients

8.1 Food Additive Classes

JECFA Functional Classes
Food Additives -> FLAVOUR_ENHANCER;

8.2 Evaluations of the Joint FAO / WHO Expert Committee on Food Additives - JECFA

Chemical Name
CALCIUM 5'-INOSINATE
Evaluation Year
1985
ADI
NOT SPECIFIED
Comments
Group ADI for inosinic acid and its calcium, dipotassium and disodium salts

9 Use and Manufacturing

9.1 Uses

9.1.1 Use Classification

Food additives
Food Additives -> FLAVOUR_ENHANCER; -> JECFA Functional Classes

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease Co-Occurrences in Patents

10.5 Chemical-Gene Co-Occurrences in Patents

11 Classification

11.1 ChemIDplus

11.2 EPA DSSTox Classification

12 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    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
  4. EU Food Improvement Agents
  5. Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    LICENSE
    Permission from WHO is not required for the use of WHO materials issued under the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Intergovernmental Organization (CC BY-NC-SA 3.0 IGO) licence.
    https://www.who.int/about/policies/publishing/copyright
  6. Wikidata
  7. Wikipedia
  8. PubChem
  9. PATENTSCOPE (WIPO)
CONTENTS