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Trisodium;[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxidopyridin-3-yl]methyl phosphate

PubChem CID
135484644
Structure
Trisodium;[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxidopyridin-3-yl]methyl phosphate_small.png
Trisodium;[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxidopyridin-3-yl]methyl phosphate_3D_Structure.png
Molecular Formula
Synonyms
  • MRS 2159
  • 1370281-06-3
  • NCGC00016172-01
  • Lopac-M-7684
  • FOBISIN 101
Molecular Weight
461.21 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2019-01-15
  • Modify:
    2025-01-11
See also: Mrs2159 (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Trisodium;[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxidopyridin-3-yl]methyl phosphate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

trisodium;[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxidopyridin-3-yl]methyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C15H14N3O8P.3Na/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22;;;/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25);;;/q;3*+1/p-3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

VCUDBCPCDKEAKO-UHFFFAOYSA-K
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=C(C(=C(C(=N1)N=NC2=CC=C(C=C2)C(=O)O)COP(=O)([O-])[O-])C=O)[O-].[Na+].[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H11N3Na3O8P
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
461.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
460.99768416 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
460.99768416 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
187 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
592
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
0
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
4
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Springer Nature References

7 Patents

7.1 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS