Zanamivir Hydrate - ≥98% , CAS No.551942-41-7

CAS: 551942-41-7 Cat. No.: Z163008 Molecular Weight: 332.31 EC Number: 112-326-1 PubChem CID: 636424

GRADE & PURITY ≥98%

Synonyms

Relenza (TN) | UNII-9E25RDB1Q0 | 1260601-68-0 | D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-[(aminoiminomethyl)amino]-2,6-anhydro-3,4,5-trideoxy-, hydrate (1:1) | (4S)-6.ALPHA.-((1R,2R)-1,2,3-TRIHYDROXYPROPYL)-5.BETA.-(ACETYLAMINO)-4.ALPHA.-G

Storage

Room temperature

Shipped In

Normal

Overview

This product is provided as delivered and specified by the issuing Pharmacopoeia. All information provided in support of this product, including MSDS and any product information leaflets have been developed and issued under the Authority of the issuing Pharmacopoeia.

Specifications

Synonyms

Relenza (TN) | UNII-9E25RDB1Q0 | 1260601-68-0 | D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-4-[(aminoiminomethyl)amino]-2, 6-anhydro-3, 4, 5-trideoxy-, hydrate (1:1) | (4S)-6.ALPHA.-((1R, 2R)-1, 2, 3-TRIHYDROXYPROPYL)-5.BETA.-(ACETYLAMINO)-4.ALPHA.-G

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759615
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759615
• Canonical Smiles: CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N.O
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
• InChIKey: OELRRAURPSTFEX-VCFRRRQNSA-N
• INCHI: 1S/C12H20N4O7.H2O/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17;/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16);1H2/t5-,6+,8+,9+,10+;/m0./s1
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N.O
• PubChem CID: 636424
• Molecular Weight: 332.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Acetamides
• Alternative Parents: Secondary carboxylic acid amides Secondary alcohols Guanidines Propargyl-type 1,3-dipolar organic compounds Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Acetamide - Guanidine - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Polyol - Organic oxygen compound - Primary alcohol - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl 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

Associated Targets(Human)

NEU3 Tchem Sialidase-3 (0 Activities)

Discover Target: NEU3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Specific Rotation[α]: 38° (C=1,H2O)
• Molecular Weight: 350.330 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 350.144 Da
• Monoisotopic Mass: 350.144 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 518.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

XLogP3