Teoprolol , CAS No.65184-10-3

CAS: 65184-10-3 Cat. No.: T1343472 EG-Nummer: 265-600-9 PubChem CID: 68852

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INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)CCN3C=NC4=C3C(=O)N(C(=O)N4C)C)O

IUPAC Name

7-[3-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione

InChIKey

HITMZSXZYGLDCV-UHFFFAOYSA-N

INCHI

1S/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3

Isomere SMILES

CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)CCN3C=NC4=C3C(=O)N(C(=O)N4C)C)O

Alternative CAS-Nummer

65184-10-3

PubChem CID

68852

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Indoles Alkaloids and derivatives Pyrimidones Alkyl aryl ethers Substituted pyrroles N-substituted imidazoles Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Secondary alcohols 1,2-aminoalcohols Lactams Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Indole - Indole or derivatives - Alkaloid or derivatives - Alkyl aryl ether - Pyrimidone - N-substituted imidazole - Pyrimidine - Substituted pyrrole - Benzenoid - Vinylogous amide - Pyrrole - Heteroaromatic compound - Azole - Imidazole - Secondary alcohol - Urea - 1,2-aminoalcohol - Lactam - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Alcohol - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 454.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 454.233 Da
• Monoisotopic Mass: 454.233 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 65184-10-3. InChIKey HITMZSXZYGLDCV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.