CID 56845730 , CAS No.1071625-31-4

CAS: 1071625-31-4 Cat. No.: C943484 분자식: C₈H₁₇NO₇ 분자량: 239.220

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O.O

IUPAC Name

N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;hydrate

InChIKey

VVQPUTSNIMAJPT-YTMKKKKMSA-N

INCHI

1S/C8H15NO6.H2O/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;/h4-8,10,12-14H,2H2,1H3,(H,9,11);1H2/t4-,5+,6-,7-,8?;/m1./s1

분자량

239.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Amino sugars
            • Level7 Acylaminosugars

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides - Amino sugars
• Direct Parent: Acylaminosugars
• Alternative Parents: N-acyl-alpha-hexosamines Hexoses Oxanes Acetamides Secondary carboxylic acid amides Secondary alcohols Hemiacetals 1,2-diols Oxacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Acylaminosugar - N-acyl-alpha-hexosamine - Hexose monosaccharide - Monosaccharide - Oxane - Acetamide - 1,2-diol - Carboxamide group - Hemiacetal - Secondary alcohol - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Polyol - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic nitrogen compound - Primary alcohol - Carbonyl group - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
• 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: 239.220 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 239.101 Da
• Monoisotopic Mass: 239.101 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3