Tenofovir Alafenamide Hemifumarate - ≥95% , Human immunodeficiency virus type 1 reverse transcriptase inhibitor, CAS No.1392275-56-7, Human immunodeficiency virus type 1 reverse transcriptase inhibitor

CAS: 1392275-56-7 Cat. No.: T302797 Molecular Weight: 1069 EC Number: 805-448-8

GRADE & PURITY ≥95%

Synonyms

(S)-isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate hemifumarate | Q27162911 | TENOFOVIR ALAFENAMIDE FUMARATE COMPONENT OF ODEFSEY | Tenofovir Alafenamide fumarate | TENOFOVIR ALAFENAMIDE FUMAR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(S)-isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate hemifumarate | Q27162911 | TENOFOVIR ALAFENAMIDE FUMARATE COMPONENT OF ODEFSEY | Tenofovir Alafenamide fumarate | TENOFOVIR ALAFENAMIDE FUMAR

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772140
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772140
• Canonical Smiles: CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3.CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
• InChIKey: SVUJNSGGPUCLQZ-FQQAACOVSA-N
• INCHI: 1S/2C21H29N6O5P.C4H4O4/c2*1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;5-3(6)1-2-4(7)8/h2*5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*15-,16+,33+;/m11./s1
• Isomeric SMILES: C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O
• Molecular Weight: 1069
• Reaxy-Rn: 30889323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30889323&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alanine and derivatives 6-aminopurines Phenoxy compounds Aminopyrimidines and derivatives Unsaturated fatty acids Phosphonic amide esters Dicarboxylic acids and derivatives Imidolactams N-substituted imidazoles Phosphonic acid esters Heteroaromatic compounds Carboxylic acid esters Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Primary amines Carbonyl compounds Organic oxides Organophosphorus compounds Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Alpha-amino acid ester - Alanine or derivatives - 6-aminopurine - Imidazopyrimidine - Purine - Phenoxy compound - Aminopyrimidine - N-substituted imidazole - Phosphonic acid ester - Monocyclic benzene moiety - Pyrimidine - Unsaturated fatty acid - Fatty acyl - Fatty acid - Dicarboxylic acid or derivatives - Phosphonic amide ester - Imidolactam - Benzenoid - Azole - Organophosphonic acid derivative - Imidazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid - Organoheterocyclic compound - Primary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 1069.000 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 26
• Exact Mass: 1068.4 Da
• Monoisotopic Mass: 1068.4 Da
• Topological Polar Surface Area: 362.000 Ų
• Heavy Atom Count: 74
• Formal Charge: 0
• Complexity: 799.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3