Aranose , CAS No.167396-23-8

CAS: 167396-23-8 Cat. No.: A939277 Molecular Weight: 235.190

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Molecular Weight: 235.190

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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