Rovafovir etalafenamide , Human immunodeficiency virus type 1 reverse transcriptase inhibitor, CAS No.912809-27-9, Human immunodeficiency virus type 1 reverse transcriptase inhibitor

CAS: 912809-27-9 Cat. No.: R671125 Molecular Weight: 506.4

Synonyms

Rovafovir etalafenamide | ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate | SCHEMBL1568476 | GS-9131 | HY-19851 | ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrof

Storage

Room temperature

Specifications

Synonyms

Rovafovir etalafenamide | ethyl (2S)-2-[[[(2R, 5R)-5-(6-aminopurin-9-yl)-4-fluoro-2, 5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate | SCHEMBL1568476 | GS-9131 | HY-19851 | ethyl (2S)-2-[[[(2R, 5R)-5-(6-aminopurin-9-yl)-4-fluoro-2, 5-dihydrof

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Product Properties

• ALogP: 1.4

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)NP(=O)(COC1C=C(C(O1)N2C=NC3=C(N=CN=C32)N)F)OC4=CC=CC=C4
• IUPAC Name: ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
• InChIKey: OCJRRXHWPBXZSU-BNCZGPJRSA-N
• INCHI: 1S/C21H24FN6O6P/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25)/t13-,16-,20+,35-/m0/s1
• Isomeric SMILES: CCOC(=O)[C@H](C)N[P@](=O)(CO[C@@H]1C=C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)F)OC4=CC=CC=C4
• Molecular Weight: 506.4
• Reaxy-Rn: 11289346
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11289346&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 Primary aromatic amines Phosphonic amide esters Phosphonic acid esters N-substituted imidazoles Imidolactams Dihydrofurans Heteroaromatic compounds Carboxylic acid esters Vinyl fluorides Acetals Oxacyclic compounds Azacyclic compounds Fluoroalkenes Monocarboxylic acids and derivatives Organophosphorus compounds Organofluorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - 6-aminopurine - Purine - Imidazopyrimidine - Phenoxy compound - Aminopyrimidine - Primary aromatic amine - Pyrimidine - Phosphonic acid ester - Benzenoid - Imidolactam - Phosphonic amide ester - Monocyclic benzene moiety - N-substituted imidazole - Organophosphonic acid derivative - Azole - Imidazole - Dihydrofuran - Heteroaromatic compound - Carboxylic acid ester - Acetal - Oxacycle - Azacycle - Fluoroalkene - Haloalkene - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Vinyl halide - Vinyl fluoride - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organophosphorus compound - Carbonyl group - Primary amine - 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