Tazifylline , CAS No.79712-55-3

CAS: 79712-55-3 Cat. No.: T1356204 PubChem CID: 54424

Storage

Store at -20°C

Shipped In

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Specifications

보관 조건

Store at -20°C

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작업 유형

ANTAGONIST

이름과 식별자

• 정식 스마일: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O
• IUPAC Name: 7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
• InChIKey: JTOUASWUIMAMAD-UHFFFAOYSA-N
• INCHI: 1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3
• 이성체 SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O
• 대체 CAS: 113932-15-3,113932-16-4,79712-55-3,79712-53-1 (dihydrochloride)
• PubChem CID: 54424
• MeSH 용어: LN 2974;RS 49014;tazifylline;tazifylline dihydrochloride

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Thiophenol ethers Alkylarylthioethers N-alkylpiperazines Pyrimidones Benzene and substituted derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams 1,2-aminoalcohols Trialkylamines Ureas Secondary alcohols Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Aryl thioether - Thiophenol ether - Pyrimidone - Alkylarylthioether - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Pyrimidine - N-substituted imidazole - Benzenoid - Piperazine - Vinylogous amide - Heteroaromatic compound - Imidazole - Azole - 1,2-aminoalcohol - Lactam - Urea - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 472.600 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 472.226 Da
• Monoisotopic Mass: 472.226 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 671.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1