[(2R,3R,4R,5R)-5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(benzoyloxy)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate - ≥97% , CAS No.817204-32-3

CAS: 817204-32-3 Cat. No.: R177519 Molecular Weight: 571.5524 PubChem CID: 11330583

GRADE & PURITY ≥97%

Synonyms

N4,3',5'-tri-O-benzoyl-2'-deoxy-2'-fluoro-2'-C-methylcytidine | AKOS025290708 | (2'R)-N-Benzoyl-2'-deoxy-2'-fluoro-2'-Methylcytidine 3',5'-dibenzoate | FD9071 | [(2R,3R,4R,5R)-5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(benzoyloxy)-4-fluoro-4-methy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N4, 3', 5'-tri-O-benzoyl-2'-deoxy-2'-fluoro-2'-C-methylcytidine | AKOS025290708 | (2'R)-N-Benzoyl-2'-deoxy-2'-fluoro-2'-Methylcytidine 3', 5'-dibenzoate | FD9071 | [(2R, 3R, 4R, 5R)-5-(4-benzamido-2-oxo-1, 2-dihydropyrimidin-1-yl)-3-(benzoyloxy)-4-fluoro-4-methy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(C(C(OC1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
• InChIKey: MXEQSUUFNWPUJH-RDWHIKKYSA-N
• INCHI: 1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1
• Isomeric SMILES: C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F
• PubChem CID: 11330583
• Molecular Weight: 571.5524

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Benzoic acid esters Benzamides Benzoyl derivatives Pyrimidones Dicarboxylic acids and derivatives Hydropyrimidines Imidolactams Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Benzoate ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Pyrimidone - Dicarboxylic acid or derivatives - Imidolactam - Benzenoid - Hydropyrimidine - Pyrimidine - Monocyclic benzene moiety - Oxolane - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine 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: 571.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 571.175 Da
• Monoisotopic Mass: 571.175 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1080.000
• 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