Trimetrexate Glucuronate - ≥98% , CAS No.82952-64-5

CAS: 82952-64-5 Cat. No.: T1301958 Molecular Weight: 563.6 EC Number: 692-446-3

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
• IUPAC Name: 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• InChIKey: ZCJXQWYMBJYJNB-LRDBBFHQSA-N
• INCHI: 1S/C19H23N5O3.C6H10O7/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
• Molecular Weight: 563.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives
• Direct Parent: Glucuronic acid derivatives
• Alternative Parents: Hexoses Quinazolinamines Aminophenyl ethers Methoxyanilines Medium-chain hydroxy acids and derivatives Phenylalkylamines Phenoxy compounds Anisoles Methoxybenzenes Medium-chain fatty acids Secondary alkylarylamines Alkyl aryl ethers Aminopyrimidines and derivatives Beta hydroxy acids and derivatives Hydroxy fatty acids Alpha hydroxy acids and derivatives Beta-hydroxy aldehydes Imidolactams Heteroaromatic compounds Alpha-hydroxyaldehydes Secondary alcohols Carboxylic acids Azacyclic compounds Polyols Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Glucuronic acid or derivatives - Hexose monosaccharide - Quinazolinamine - Diazanaphthalene - Quinazoline - Aminophenyl ether - Medium-chain hydroxy acid - Methoxyaniline - Medium-chain fatty acid - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Anisole - Methoxybenzene - Hydroxy fatty acid - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Aralkylamine - Aminopyrimidine - Beta-hydroxy acid - Alpha-hydroxy acid - Monocyclic benzene moiety - Beta-hydroxy aldehyde - Hydroxy acid - Fatty acyl - Fatty acid - Monosaccharide - Pyrimidine - Imidolactam - Benzenoid - Alpha-hydroxyaldehyde - Heteroaromatic compound - Secondary alcohol - Secondary amine - Monocarboxylic acid or derivatives - Polyol - Azacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Alcohol - Primary amine - Aldehyde - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
• 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: 563.600 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 11
• Exact Mass: 563.223 Da
• Monoisotopic Mass: 563.223 Da
• Topological Polar Surface Area: 253.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 648.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

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