Telmisartan glucuronide - ≥95% , CAS No.250780-40-6

CAS: 250780-40-6 Cat. No.: T1037790 PubChem CID: 16681706

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C(C=C2C)C6=NC7=CC=CC=C7N6C
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoyl]oxyoxane-2-carboxylic acid
• InChIKey: RCOBUBSULFIXAR-QQPFWGBFSA-N
• INCHI: 1S/C39H38N4O8/c1-4-9-30-41-31-21(2)18-24(36-40-27-12-7-8-13-28(27)42(36)3)19-29(31)43(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)38(49)51-39-34(46)32(44)33(45)35(50-39)37(47)48/h5-8,10-19,32-35,39,44-46H,4,9,20H2,1-3H3,(H,47,48)/t32-,33-,34+,35-,39-/m0/s1
• Isomeric SMILES: CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C(C=C2C)C6=NC7=CC=CC=C7N6C
• Alternate CAS: 250780-40-6
• PubChem CID: 16681706

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
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: Biphenyls and derivatives Benzoic acid esters Benzimidazoles Benzoyl derivatives Beta hydroxy acids and derivatives Pyrans Oxanes Dicarboxylic acids and derivatives N-substituted imidazoles Monosaccharides Heteroaromatic compounds Carboxylic acid esters Secondary alcohols Acetals Carboxylic acids Oxacyclic compounds Polyols Azacyclic compounds Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - Biphenyl - Benzoate ester - Benzimidazole - Benzoic acid or derivatives - Benzoyl - Beta-hydroxy acid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Hydroxy acid - Monosaccharide - N-substituted imidazole - Oxane - Pyran - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - Carboxylic acid ester - Acetal - Polyol - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Azacycle - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organic nitrogen compound - Alcohol - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
• 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: 690.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 690.269 Da
• Monoisotopic Mass: 690.269 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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