cis 5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4(1H,3H)- pyrimidinedione - ≥95% , CAS No.145986-11-4

CAS: 145986-11-4 Cat. No.: C345132 Peso molecular: 248.23 Número EC: 875-647-2

GRADE & PURITY ≥95%

Synonyms

DTXSID10932106 | 1-[(2R,5S)-2-(Hydroxymethyl-1,3-oxathiolan-5-yl]-5-fluoropyrimidine-2,4(1H,3H)-dione | MFCD23160276 | UNII-7D832RLM83 | Emtricitabine 5-fluorouracil | 7D832RLM83 | (2S-cis)-5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4(1H,3H)-pyr

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

cis 5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4(1H,3H)- pyrimidinedione is used as an antiviral nucleoside analog.

Specifications

Sinónimos

DTXSID10932106 | 1-[(2R, 5S)-2-(Hydroxymethyl-1, 3-oxathiolan-5-yl]-5-fluoropyrimidine-2, 4(1H, 3H)-dione | MFCD23160276 | UNII-7D832RLM83 | Emtricitabine 5-fluorouracil | 7D832RLM83 | (2S-cis)-5-Fluoro-1-[2-(hydroxymethyl)-1, 3-oxathiolan-5-yl]-2, 4(1H, 3H)-pyr

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C(OC(S1)CO)N2C=C(C(=O)NC2=O)F
• IUPAC Name: 5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
• InChIKey: KOGYOPLNKQJQFM-NTSWFWBYSA-N
• INCHI: 1S/C8H9FN2O4S/c9-4-1-11(8(14)10-7(4)13)5-3-16-6(2-12)15-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6+/m0/s1
• Isómeros SMILES: C1[C@H](O[C@H](S1)CO)N2C=C(C(=O)NC2=O)F
• Peso molecular: 248.23
• Reaxy-Rn: 25641269
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25641269&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Clase Nucleoside and nucleotide analogues
      • Subclass 3'-thia pyrimidine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Clase: Nucleoside and nucleotide analogues
• Subclass: 3'-thia pyrimidine nucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: 3'-thia pyrimidine nucleosides
• Alternative Parents: Pyrimidones Halopyrimidines Aryl fluorides Hydropyrimidines Vinylogous amides Oxathiolanes Heteroaromatic compounds Monothioacetals Ureas Lactams Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3'-thia pyrimidine nucleoside - Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Hydropyrimidine - Pyrimidine - Monothioacetal - Oxathiolane - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Organic oxide - Organopnictogen compound - Primary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3'-thia pyrimidine nucleosides. These are nucleoside analogues with a structure that consists of a pyrimidine base, which is N-substituted at the 1-position with a 3'-thia derivative (1,3-oxazolidine) of the ribose moiety that is characteristic of nucleosides.
• 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

Objetivos asociados (no humanos)

Human immunodeficiency virus 1 (70413 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Punto de fusión (°C): 192-194°C
• Peso molecular: 248.230 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 248.027 Da
• Monoisotopic Mass: 248.027 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 362.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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