Calcium N5-methyltetrahydrofolate - ≥98% , CAS No.26560-38-3

CAS: 26560-38-3 Cat. No.: C1053124 Molecular Weight: 497.53 PubChem CID: 135742689

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]
• IUPAC Name: calcium;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
• InChIKey: VWBBRFHSPXRJQD-ZEDZUCNESA-L
• INCHI: 1S/C20H25N7O6.Ca/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/p-2/t12?,13-;/m0./s1
• Isomeric SMILES: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
• PubChem CID: 135742689
• Molecular Weight: 497.53

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 N-acyl-alpha amino acids Hippuric acids Aminobenzamides Benzoyl derivatives Dialkylarylamines Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Pyrimidones Aminopyrimidines and derivatives Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid salts Amino acids Carboxylic acids Organic calcium salts Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydrofolic acid - Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyrimidone - Secondary aliphatic/aromatic amine - Aminopyrimidine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Carboxylic acid salt - Secondary amine - Organic calcium salt - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxide - Primary amine - Organic oxygen compound - Organic salt - Organic zwitterion - Amine - Organopnictogen compound - 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

• Molecular Weight: 497.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 497.134 Da
• Monoisotopic Mass: 497.134 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 854.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3