Calcium Levofolinate - ≥99% , CAS No.80433-71-2

CAS: 80433-71-2 Cat. No.: C129891 Molecular Weight: 511.5 EC Number: 801-530-2

GRADE & PURITY ≥99%

Synonyms

Calcium levofolinate (INN) | MFCD08704249 | L-Glutamic acid, N-(4-(((2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, calcium salt (1:1), (S)- | Calcium levofolinate | UNII-778XL6VBS8 | Isovorin (TN) | Calcium levofolinate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Calcium Levofolinate is a calcium salt of folinic acid that is an adjuvant used in cancer chemotherapy

Specifications

Synonyms

Calcium levofolinate (INN) | MFCD08704249 | L-Glutamic acid, N-(4-(((2-amino-5-formyl-1, 4, 5, 6, 7, 8-hexahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, calcium salt (1:1), (S)- | Calcium levofolinate | UNII-778XL6VBS8 | Isovorin (TN) | Calcium levofolinate

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Levoleucovorin calcium is the calcium salt of Levoleucovorin, which is the enantiomerically active form of folinic acid.

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

≥99%

Names and Identifiers

• Pubchem Sid: 504773362
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773362
• Canonical Smiles: C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]
• IUPAC Name: calcium;(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
• InChIKey: KVUAALJSMIVURS-QNTKWALQSA-L
• INCHI: 1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12-,13-;/m0./s1
• Isomeric SMILES: C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
• Molecular Weight: 511.5
• Reaxy-Rn: 3902470
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3902470&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 Aniline and substituted anilines Benzoyl derivatives Phenylalkylamines Pyrimidones Aminopyrimidines and derivatives Secondary alkylarylamines Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids Secondary carboxylic acid amides Carboxylic acid salts Organic calcium salts Azacyclic compounds Carboxylic acids Primary amines Organic zwitterions Hydrocarbon derivatives Carbonyl compounds Organic oxides
• 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 - Aminobenzoic acid or derivatives - Alpha-amino acid or derivatives - Aminobenzamide - Benzamide - Benzoic acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - Secondary aliphatic/aromatic amine - Pyrimidone - Aminopyrimidine - Benzenoid - Pyrimidine - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Amino acid - Amino acid or derivatives - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic calcium salt - Carboxylic acid - Secondary amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO <1 mg/mL Water 9 mg/mL Ethanol <1 mg/mL
• Molecular Weight: 511.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 511.113 Da
• Monoisotopic Mass: 511.113 Da
• Topological Polar Surface Area: 221.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 900.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3