Emtricitabine menthyl ester - ≥95% , CAS No.764659-72-5

CAS: 764659-72-5 Cat. No.: E1052861 Fórmula: C₁₈H₂₆FN₃O₄S Peso molecular: 399.48 Número EC: 616-337-7 PubChem CID: 42629214

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1CCC(C(C1)OC(=O)C2OC(CS2)N3C=C(C(=NC3=O)N)F)C(C)C
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• InChIKey: AUTCQXVTOIJYOT-KKVJTYSWSA-N
• INCHI: 1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14+,17-/m1/s1
• Isómeros SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2O[C@@H](CS2)N3C=C(C(=NC3=O)N)F)C(C)C
• PubChem CID: 42629214
• Peso molecular: 399.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Clase Nucleoside and nucleotide analogues

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Clase: Nucleoside and nucleotide analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Nucleoside and nucleotide analogues
• Alternative Parents: Menthane monoterpenoids Monocyclic monoterpenoids Aromatic monoterpenoids Pyrimidones Halopyrimidines Aminopyrimidines and derivatives Aryl fluorides Hydropyrimidines Imidolactams Oxathiolanes Heteroaromatic compounds Monothioacetals Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monoterpenoid - Aromatic monoterpenoid - Monocyclic monoterpenoid - P-menthane monoterpenoid - Aminopyrimidine - Pyrimidone - Halopyrimidine - Aryl fluoride - Hydropyrimidine - Pyrimidine - Aryl halide - Imidolactam - Monothioacetal - Heteroaromatic compound - Oxathiolane - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Primary amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.
• 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

Propiedades químicas y físicas

• Peso molecular: 399.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 399.163 Da
• Monoisotopic Mass: 399.163 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 669.000
• 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: 1