5-Methyltetrahydrofolic acid disodium salt - ≥88% , CAS No.68792-52-9

CAS: 68792-52-9 Cat. No.: M341481 Molecular Weight: 503.42

GRADE & PURITY ≥88%

Synonyms

AKOS024307517 | FT-0733458 | Tox21_112677 | DTXCID2026814 | NCGC00181027-01 | 5-Methyltetrahydrofolic acid disodium salt, >=88% (UV-vis), Suitable for manufacturing of diagnostic kits and reagents | 5-Methyltetrahydrofolic acid disodium salt | DTXSID40468

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

5-Methyltetrahydrofolic acid disodium salt is the sodium salt form of 5-methyltetrahydrofolic acid. 5-Methyltetrahydrofolic acid disodium salt is a substrate and a cofactor used by 5-methyl-THF-homocysteine S-methyltransferase for regenerating methionine from homocysteine. 5-Methyltetrahydrofolic acid disodium salt is a folate derivative.

Specifications

Synonyms

AKOS024307517 | FT-0733458 | Tox21_112677 | DTXCID2026814 | NCGC00181027-01 | 5-Methyltetrahydrofolic acid disodium salt, >=88% (UV-vis), Suitable for manufacturing of diagnostic kits and reagents | 5-Methyltetrahydrofolic acid disodium salt | DTXSID40468

Specifications & Purity

≥88%

Biochemical and Physiological Mechanisms

5-Methyl-THF acts as a cofactor and substrate in the regeneration of methionine from homocysteine ​​through the manipulation of 5-Methyl-THF-homocysteine ​​S-methyltransferase.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥88%

Names and Identifiers

• Pubchem Sid: 504773330
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773330
• Canonical Smiles: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
• InChIKey: KKIWVYLOTHCGRV-UHFFFAOYSA-L
• INCHI: 1S/C20H25N7O6.2Na/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);;/q;2*+1/p-2
• Isomeric SMILES: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
• WGK Germany: 3
• Molecular Weight: 503.42
• Reaxy-Rn: 15004877
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15004877&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives
      • Subclass Pterins and derivatives
        • Level5 Tetrahydropteroic acids and derivatives
          • Level6 Tetrahydrofolic acids and derivatives
            • Level7 Tetrahydrofolic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Tetrahydropteroic acids and derivatives - Tetrahydrofolic acids and derivatives
• Direct Parent: Tetrahydrofolic acids
• Alternative Parents: Glutamic acid and derivatives Hippuric acids N-acyl-alpha amino acids Aminobenzamides Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Phenylalkylamines Secondary alkylarylamines Aminopyrimidines and derivatives Pyrimidones Dicarboxylic acids and derivatives Heteroaromatic compounds Vinylogous amides Carboxylic acid salts Secondary carboxylic acid amides Amino acids Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydrofolic acid - Glutamic acid or derivatives - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Carboxylic acid salt - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Secondary amine - Organic alkali metal salt - Amine - Organic sodium salt - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Primary amine - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water (25 mg/ml).
• Molecular Weight: 503.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 503.151 Da
• Monoisotopic Mass: 503.151 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 854.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3