Cefbuperazone - Moligand™, ≥97% , CAS No.76610-84-9

CAS: 76610-84-9 Cat. No.: C608447 分子式: C₂₂H₂₉N₉O₉S₂ 分子量: 627.65 PubChem CID: 127527

GRADE & PURITY Moligand™, ≥97%

Synonyms

(6R,7S)-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Mycofug | (6R,7S)-7-({N-[(4-ethyl-2,3-dioxopip

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

同義語

(6R,7S)-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | Mycofug | (6R,7S)-7-({N-[(4-ethyl-2,3-dioxopip

仕様と純度

Moligand™, ≥97%

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥97%

名前と識別子

• カノニカル・スマイル: CCN1CCN(C(=O)C1=O)C(=O)NC(C(C)O)C(=O)NC2(C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC
• IUPAC Name: (6R,7S)-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: SMSRCGPDNDCXFR-CYWZMYCQSA-N
• INCHI: 1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1
• 異性体SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC
• 代替CAS番号: 76610-84-9
• PubChem CID: 127527
• MeSH用語: cefbuperazone;cefbuperazone sodium, (6R-(6alpha,7alpha,7(2R*,3S*)))-isomer;sodium 7beta-(2R, 3S)-2-(4-ethyl-2,3-dioxo-1-piperazinecarboxamido)-(3-hydroxybutanamido)-7alpha-methoxy-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-3-cephem-4-carboxylate;T 1982;T-1
• 分子量: 627.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Cephamycins N-acyl-alpha amino acids and derivatives N-carbamoyl-alpha amino acids and derivatives Alpha amino acid amides Piperazine carboxamides Dioxopiperazines Alkylarylthioethers N-acyl ureas N-alkylpiperazines 1,3-thiazines N-acyl amines Tetrazoles Tertiary carboxylic acid amides Dicarboximides Heteroaromatic compounds Azetidines Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Carboxylic acids Azacyclic compounds Thiohemiaminal derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha peptide - Cephamycin - Cephalosporin - N-acyl-alpha amino acid or derivatives - N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Piperazine-1-carboxamide - Cephem - Aryl thioether - Dioxopiperazine - N-acyl urea - Ureide - Alkylarylthioether - N-alkylpiperazine - Piperazine - N-acyl-amine - Fatty acyl - Meta-thiazine - Fatty amide - 1,4-diazinane - Heteroaromatic compound - Azole - Beta-lactam - Dicarboximide - Tetrazole - Tertiary carboxylic acid amide - Carbonic acid derivative - Urea - Azetidine - Lactam - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid - Sulfenyl compound - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Alcohol - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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

関連ターゲット（非人間）

Citrobacter freundii (1864 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 感度: Moisture sensitive
• 分子量: 627.700 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 627.153 Da
• Monoisotopic Mass: 627.153 Da
• Topological Polar Surface Area: 280.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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