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Methotrexate-methyl-d3 - 98%，98atom%D, high purity , CAS No.432545-63-6
a deuterated folic acid antagonist
Basic Description
Synonyms
Amethopterin-d3 | MTX-d3 | (4-(((2,4-diaminopteridin-6-yl)methyl)(methyl-d3)amino)benzoyl)-L-glutamic acid
Specifications & Purity
≥98 atom% D,≥98%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Methotrexate-methyl-d3 is a deuterated form of methotrexate, an antineoplastic and antirheumatic agent. Studies indicate that methotrexate-methyl-d3 can act as a folic acid antagonist. Methotrexate competitively and irreversibly inhibits dihydrofolate reductase (DHFR) which is essential in tetrahydrofolate synthesis. In addition, the reduction in tetrahydrofolate synthesis causes a decrease in purine base synthesis which results in the inhibition of DNA, RNA, thymidylates, and proteins. Alternate studies suggest that methotrexate-methyl-d3 can suppress T cell activation and adhesion molecule expression through IL-1 suppression.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pteridines and derivatives
Subclass
Pterins and derivatives
Intermediate Tree Nodes
Pteroic acids and derivatives - Folic acids and derivatives
Direct Parent
Folic acids
Alternative Parents
Glutamic acid and derivatives N-acyl-alpha amino acids Hippuric acids Aminobenzamides Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives Aralkylamines Pyrazines Imidolactams Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Carbonyl compounds Organic oxides Primary amines Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Folic 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 - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Aralkylamine - Pyrazine - Pyrimidine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Primary amine - Organic nitrogen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.
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.
Names and Identifiers
IUPAC Name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid
INCHI
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1/i1D3
InChIKey
FBOZXECLQNJBKD-FUPFOCIHSA-N
Smiles
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Isomeric SMILES
[2H]C([2H])([2H])N(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Alternate CAS
59-05-2(unlabelled)
Molecular Weight
457.46
Reaxy-Rn
4219876
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4219876&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO
Molecular Weight
457.500 g/mol
XLogP3
-1.800
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
12
Rotatable Bond Count
9
Exact Mass
457.19 Da
Monoisotopic Mass
457.19 Da
Topological Polar Surface Area
211.000 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
704.000
Isotope Atom Count
3
Defined Atom Stereocenter Count
1
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
1
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