Trisodium;[2-[(4-carboxyphenyl)diazenyl]-4-formyl-6-methyl-5-oxidopyridin-3-yl]methyl phosphate
PubChem CID
135484644
Structure
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
Component Compounds
Dates
- Create:2019-01-15
- Modify:2025-01-11
Chemical Structure Depiction
3D Conformer of Parent
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)
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)
VCUDBCPCDKEAKO-UHFFFAOYSA-K
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
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)
C15H11N3Na3O8P
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Mrs2159 (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VCUDBCPCDKEAKO-GLCFPVLVSA-K
- ChEMBLLICENSEAccess 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
- Springer Nature
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403921813https://pubchem.ncbi.nlm.nih.gov/substance/403921813
CONTENTS