Bamifylline Hydrochloride - ≥95% , CAS No.20684-06-4

CAS: 20684-06-4 Cat. No.: B1347388 Summenformel: C₂₀H₂₈ClN₅O₃ Molekulargewicht: 421.93 EG-Nummer: 243-967-6 PubChem CID: 68549

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

ANTAGONIST

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO.Cl

IUPAC Name

8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

InChIKey

PDBXHPORMXSXKO-UHFFFAOYSA-N

INCHI

1S/C20H27N5O3.ClH/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2;/h5-9,26H,4,10-14H2,1-3H3;1H

Isomere SMILES

CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO.Cl

PubChem CID

68549

Molekulargewicht

421.93

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 Alkaloids and derivatives Pyrimidones Benzene and substituted derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds 1,2-aminoalcohols Ureas Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Primary alcohols Hydrocarbon derivatives Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Vinylogous amide - Lactam - Urea - 1,2-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Alkanolamine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Amine - 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: 421.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 421.188 Da
• Monoisotopic Mass: 421.188 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 554.000
• 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: 2

XLogP3