Trimethoprim-d3 - ≥98%,≥98atom%D , CAS No.1189923-38-3

CAS: 1189923-38-3 Cat. No.: T334367 Formula: C₁₄H₁₅D₃N₄O₃ Molecular Weight: 293.34 PubChem CID: 46783191

GRADE & PURITY ≥98%,≥98atom%D

Synonyms

5-({3,5-Dimethoxy-4-[(~2~H_3_)methyloxy]phenyl}methyl)pyrimidine-2,4-diamine | 5-[[3,5-dimethoxy-4-(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine | AKOS037652813 | Trimethoprim-d3 (Major) | 5-{[4-(?H?)methoxy-3,5-dimethoxyphenyl]methyl}pyrimidin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A deuterated Trimethoprim, which is an antibacterial. The compound belongs to a a class of chemotherapeutic agents known as dihydrofolate reductase inhibitors.

Specifications

Synonyms

5-({3,5-Dimethoxy-4-[(~2~H_3_)methyloxy]phenyl}methyl)pyrimidine-2,4-diamine | 5-[[3,5-dimethoxy-4-(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine | AKOS037652813 | Trimethoprim-d3 (Major) | 5-{[4-(?H?)methoxy-3,5-dimethoxyphenyl]methyl}pyrimidin

Specifications & Purity

≥98%,≥98atom%D

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%,≥98atom%D

Names and Identifiers

• Canonical Smiles: COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC([2H])([2H])[2H]
• IUPAC Name: 5-[[3,5-dimethoxy-4-(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• InChIKey: IEDVJHCEMCRBQM-HPRDVNIFSA-N
• INCHI: 1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/i3D3
• Isomeric SMILES: [2H]C([2H])([2H])OC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
• Alternate CAS: 738-70-5 （unlabelled）
• PubChem CID: 46783191
• Molecular Weight: 293.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Melt Point(°C): 208-210° C
• Molecular Weight: 293.340 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 293.157 Da
• Monoisotopic Mass: 293.157 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• 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