Allosamidin - ≥99% , CAS No.103782-08-7

CAS: 103782-08-7 Cat. No.: A1351011 Fórmula: C₂₅H₄₂N₄O₁₄ Peso molecular: 622.62 PubChem CID: 119339

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N=C(O4)N(C)C)CO)CO)CO)O)O

IUPAC Name

N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[[(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

InChIKey

MDWNFWDBQGOKNZ-XYUDZHFQSA-N

INCHI

1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1

SMILES isoméricas

CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O)N=C(O4)N(C)C)CO)CO)CO)O)O

PubChem CID

119339

Peso molecular

622.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 N-acyl-alpha-hexosamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: N-acyl-alpha-hexosamines
• Alternative Parents: Disaccharides O-glycosyl compounds Oxanes Oxazolines Acetamides Secondary alcohols Isoureas Secondary carboxylic acid amides Cyclic alcohols and derivatives Acetals Oxacyclic compounds Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-acyl-alpha-hexosamine - Disaccharide - Glycosyl compound - O-glycosyl compound - Oxane - Cyclic alcohol - Oxazoline - Acetamide - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Isourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Azacycle - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Acetal - Primary alcohol - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
• External Descriptors: N-acyl-hexosamine

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

Propriedades químicas e físicas

• Peso molecular: 622.600 g/mol
• XLogP3: -5.700
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 10
• Exact Mass: 622.27 Da
• Monoisotopic Mass: 622.27 Da
• Topological Polar Surface Area: 262.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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