Pemetrexed disodium hydrate - ≥99% , CAS No.357166-30-4

CAS: 357166-30-4 Cat. No.: P140269 Molecular Weight: 516.42 EC Number: 814-356-7 PubChem CID: 135564527

GRADE & PURITY ≥99%

Synonyms

UNII-F4GSH45R4C | Pemetrexed accord | (S)-2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid, sodium salt 2.5 hydrate | AC-8339 | Pemetrexed disodium 2.5 hydrate | Pemetrexed disodium- Bio-X | ZCTCZKWJFTYN

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Pemetrexed Disodium Hydrate is a novel antifolate and antimetabolite for TS, DHFR and GARFT with Ki of 1.3 nM, 7.2 nM and 65 nM, respectively.

Specifications

Synonyms

UNII-F4GSH45R4C | Pemetrexed accord | (S)-2-(4-(2-(2-Amino-4-oxo-4, 7-dihydro-1H-pyrrolo[2, 3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid, sodium salt 2.5 hydrate | AC-8339 | Pemetrexed disodium 2.5 hydrate | Pemetrexed disodium- Bio-X | ZCTCZKWJFTYN

Specifications & Purity

≥99%

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: 504773383
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773383
• Canonical Smiles: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;pentahydrate
• InChIKey: ZCTCZKWJFTYNMZ-WKUCUCPSSA-J
• INCHI: 1S/2C20H21N5O6.4Na.5H2O/c2*21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h2*1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;;;5*1H2/q;;4*+1;;;;;/p-4/t2*13-;;;;;;;;;/m00........./s1
• Isomeric SMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• Alternate CAS: 357166-30-4,150399-23-8
• PubChem CID: 135564527
• MeSH Entry Terms: 231,514, LY;231514, LY;ALIMTA;Disodium, Pemetrexed;LY 231,514;LY 231514;LY-231,514;LY-231514;LY231514;MTA;N-(4-(2-(2-amino-3,4-dihydro-4-oxo-7H-pyrrolo(2,3-d)pyrimdin-5-yl)ethyl)benzoyl)glutamic acid;pemetrexed;pemetrexed disodium
• Molecular Weight: 516.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Glutamic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Glutamic acid and derivatives
• Alternative Parents: Hippuric acids N-acyl-alpha amino acids Pyrrolo[2,3-d]pyrimidines Benzoyl derivatives Aminopyrimidines and derivatives Pyrimidones Substituted pyrroles Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Carboxylic acid salts Carboxylic acids Azacyclic compounds Organic zwitterions Organopnictogen compounds Carbonyl compounds Primary amines Organic sodium salts Hydrocarbon derivatives Organic oxides
• Molecular Framework: Not available
• Substituents: Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - Benzamide - Pyrrolo[2,3-d]pyrimidine - Benzoic acid or derivatives - Pyrrolopyrimidine - Benzoyl - Aminopyrimidine - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Substituted pyrrole - Benzenoid - Dicarboxylic acid or derivatives - Pyrrole - Vinylogous amide - Heteroaromatic compound - Amino acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid salt - Azacycle - Organic alkali metal salt - Carboxylic acid - Organoheterocyclic compound - Organic salt - Organic oxygen compound - Organic sodium salt - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: <1 mg/ml means slightly soluble or insoluble., , , <1 mg/ml means slightly soluble or insoluble.
• Sensitivity: Moisture sensitive
• Molecular Weight: 1032.800 g/mol
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 14
• Exact Mass: 1032.28 Da
• Monoisotopic Mass: 1032.28 Da
• Topological Polar Surface Area: 390.000 Ų
• Heavy Atom Count: 71
• Formal Charge: 0
• Complexity: 737.000
• 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: 11

XLogP3