Linagliptin Impurity G - ≥95% , CAS No.668270-11-9

CAS: 668270-11-9 Cat. No.: L1316868 Numero EC: 195-469-2 PubChem CID: 25191889

QUALITÀ & PUREZZA ≥95%

Storage

Room temperature

Shipped In

Normal

Specifiche

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

IUPAC Name

8-[(3S)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

InChIKey

LTXREWYXXSTFRX-KRWDZBQOSA-N

INCHI

1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m0/s1

Isomeri SMILES

CC#CCN1C2=C(N=C1N3CCC[C@@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

CAS alternativo

668270-11-9

PubChem CID

25191889

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: Quinazolines 6-oxopurines Alkaloids and derivatives Dialkylarylamines Pyrimidones Aminopiperidines N-substituted imidazoles Aminoimidazoles Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - Diazanaphthalene - 6-oxopurine - Purinone - Quinazoline - Alkaloid or derivatives - Dialkylarylamine - 3-aminopiperidine - Pyrimidone - Aminoimidazole - N-substituted imidazole - Piperidine - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Urea - Lactam - Azacycle - Hydrocarbon derivative - Amine - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 472.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 472.234 Da
• Monoisotopic Mass: 472.234 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 885.000
• Isotope Atom Count: 0
• 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