(2R,3R,4R,5R)-5-(2-amino-6-chloro-9H-purin-9-yl)-2-[(4-chlorobenzoyloxy)methyl]-4-fluoro-4-methyloxolan-3-yl 4-chlorobenzoate - ≥97% , CAS No.1294481-82-5

CAS: 1294481-82-5 Cat. No.: R173250 Molecular Weight: 594.81 EC Number: 875-019-8 PubChem CID: 46843956

GRADE & PURITY ≥97%

Synonyms

(2R,3R,4R,5R)-5-(2-amino-6-chloro-9H-purin-9-yl)-2-(((4-chlorobenzoyl)oxy)methyl)-4-fluoro-4-methyltetrahydrofuran-3-yl 4-chlorobenzoate | (2R,3R,4R,5R)-5-(2-amino-6-chloro-9H-purin-9-yl)-2-[(4-chlorobenzoyloxy)methyl]-4-fluoro-4-methyloxolan-3-yl 4-chlor

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R, 3R, 4R, 5R)-5-(2-amino-6-chloro-9H-purin-9-yl)-2-(((4-chlorobenzoyl)oxy)methyl)-4-fluoro-4-methyltetrahydrofuran-3-yl 4-chlorobenzoate | (2R, 3R, 4R, 5R)-5-(2-amino-6-chloro-9H-purin-9-yl)-2-[(4-chlorobenzoyloxy)methyl]-4-fluoro-4-methyloxolan-3-yl 4-chlor

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(C(C(OC1N2C=NC3=C2N=C(N=C3Cl)N)COC(=O)C4=CC=C(C=C4)Cl)OC(=O)C5=CC=C(C=C5)Cl)F
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxy-4-fluoro-4-methyloxolan-2-yl]methyl 4-chlorobenzoate
• InChIKey: CWRGPCWFCOZJTQ-NMRNUDPRSA-N
• INCHI: 1S/C25H19Cl3FN5O5/c1-25(29)18(39-22(36)13-4-8-15(27)9-5-13)16(10-37-21(35)12-2-6-14(26)7-3-12)38-23(25)34-11-31-17-19(28)32-24(30)33-20(17)34/h2-9,11,16,18,23H,10H2,1H3,(H2,30,32,33)/t16-,18-,23-,25-/m1/s1
• Isomeric SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3Cl)N)COC(=O)C4=CC=C(C=C4)Cl)OC(=O)C5=CC=C(C=C5)Cl)F
• PubChem CID: 46843956
• Molecular Weight: 594.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides
      • Subclass Purine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Purine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine 2'-deoxyribonucleosides
• Alternative Parents: 4-halobenzoic acids and derivatives Benzoic acid esters Purines and purine derivatives Benzoyl derivatives Aminopyrimidines and derivatives Halopyrimidines Chlorobenzenes Aryl chlorides N-substituted imidazoles Oxolanes Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organochlorides Alkyl fluorides Organofluorides Organooxygen compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine 2'-deoxyribonucleoside - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Imidazopyrimidine - Purine - Benzoyl - Aminopyrimidine - Chlorobenzene - Halobenzene - Halopyrimidine - Benzenoid - Aryl chloride - Aryl halide - Pyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Heteroaromatic compound - Azole - Oxolane - Imidazole - Amino acid or derivatives - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Organofluoride - Primary amine - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Amine - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Alkyl halide - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. These are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.
• 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: 594.800 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 593.044 Da
• Monoisotopic Mass: 593.044 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 896.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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