Alamifovir , CAS No.193681-12-8

CAS: 193681-12-8 Cat. No.: A1050008 Molecular Weight: 575.400

Storage

Store at -20°C

Shipped In

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Specifications

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.

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N
• IUPAC Name: 9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-methoxyphenyl)sulfanylpurin-2-amine
• InChIKey: VDBGPMJFHCJMOL-UHFFFAOYSA-N
• INCHI: 1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)
• Molecular Weight: 575.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: 6-thiopurines Thiophenol ethers Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Dialkyl alkylphosphonates Phosphonic acid esters N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Organofluorides Hydrocarbon derivatives Organophosphorus compounds Organopnictogen compounds Alkyl fluorides Primary amines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - 6-thiopurine - Purine - Imidazopyrimidine - Thiophenol ether - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Dialkyl alkylphosphonate - Phosphonic acid diester - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Phosphonic acid ester - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Organophosphonic acid derivative - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Ether - Organophosphorus compound - Amine - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organofluoride - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 575.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 12
• Exact Mass: 575.083 Da
• Monoisotopic Mass: 575.083 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 742.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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