Aranose , CAS No.167396-23-8

CAS: 167396-23-8 Cat. No.: A939277 분자식: C₇H₁₃N₃O₆ 분자량: 235.190

Storage

Room temperature

사양

보관 조건

Room temperature

이름과 식별자

정식 스마일

CN(C(=O)N[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)N=O

IUPAC Name

1-methyl-1-nitroso-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]urea

InChIKey

BADMGRJDJPQBLS-UNTFVMJOSA-N

INCHI

1S/C7H13N3O6/c1-10(9-15)7(14)8-6-5(13)4(12)3(11)2-16-6/h3-6,11-13H,2H2,1H3,(H,8,14)/t3-,4-,5+,6+/m0/s1

분자량

235.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Organic carbonic acids and derivatives
      • Subclass Ureas
        • Level5 Nitrosoureas
          • Level6 N-methylnitrosoureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Nitrosoureas
• Direct Parent: N-methylnitrosoureas
• Alternative Parents: Oxanes Monosaccharides Semicarbazides Nitrosamides Secondary alcohols Polyols Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-methylnitrosourea - Monosaccharide - Oxane - Nitrosamide - Semicarbazide - Organic n-nitroso compound - Secondary alcohol - Organic nitroso compound - Polyol - Oxacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-methylnitrosoureas. These are organonitrogen compounds with the general formula H3CN(N=O)R(N)=O (R = any atom).
• 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: 235.190 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 235.08 Da
• Monoisotopic Mass: 235.08 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 275.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

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

The CAS Number is 167396-23-8, the molecular formula is C7H13N3O6, and the molecular weight is 235.190 g/mol. InChIKey BADMGRJDJPQBLS-UNTFVMJOSA-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.