Trimethoprim Sulfate , CAS No.56585-33-2

CAS: 56585-33-2 Cat. No.: T955040 Peso molecular: 678.7 PubChem CID: 64936

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.OS(=O)(=O)O
• IUPAC Name: sulfuric acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• InChIKey: UILMMYFRNCCPLK-UHFFFAOYSA-N
• INCHI: 1S/2C14H18N4O3.H2O4S/c2*1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-5(2,3)4/h2*5-7H,4H2,1-3H3,(H4,15,16,17,18);(H2,1,2,3,4)
• Isómeros SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.OS(=O)(=O)O
• CAS alternativo: 56585-33-2
• PubChem CID: 64936
• Peso molecular: 678.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Heteroaromatic compound - Organoheterocyclic compound - Ether - Azacycle - Organic oxygen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 678.700 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 10
• Exact Mass: 678.243 Da
• Monoisotopic Mass: 678.243 Da
• Topological Polar Surface Area: 294.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• 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: 3

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