N4-Benzoyl-2′-deoxycytidine - ≥98% , CAS No.4836-13-9

CAS: 4836-13-9 Cat. No.: B119532 Molecular Weight: 331.32 Beilstein Registry Number: 626967 EC Number: 225-421-9

GRADE & PURITY ≥98%

Synonyms

AKOS015839058 | BP-58859 | T70955 | NBz-2'-dC | N4-Benzoyl-2 inverted exclamation marka-deoxycytidine | N4 -Benzoyl-2'-deoxycytidine | N-Benzoyl-2'-deoxy-cytidine | N-Benzoyl-2-Deoxy-Cytidine | MFCD00010115 | A827518 | SCHEMBL264065 | AC-32161 | N4-Benzoy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS015839058 | BP-58859 | T70955 | NBz-2'-dC | N4-Benzoyl-2 inverted exclamation marka-deoxycytidine | N4 -Benzoyl-2'-deoxycytidine | N-Benzoyl-2'-deoxy-cytidine | N-Benzoyl-2-Deoxy-Cytidine | MFCD00010115 | A827518 | SCHEMBL264065 | AC-32161 | N4-Benzoy

Specifications & Purity

≥98%

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764860
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764860
• Canonical Smiles: C1C(C(OC1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO)O
• IUPAC Name: N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• InChIKey: MPSJHJFNKMUKCN-OUCADQQQSA-N
• INCHI: 1S/C16H17N3O5/c20-9-12-11(21)8-14(24-12)19-7-6-13(18-16(19)23)17-15(22)10-4-2-1-3-5-10/h1-7,11-12,14,20-21H,8-9H2,(H,17,18,22,23)/t11-,12+,14+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO)O
• WGK Germany: 3
• Molecular Weight: 331.32
• Beilstein: 626967
• Reaxy-Rn: 44686306
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44686306&ln=

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: Benzamides Benzoyl derivatives Pyrimidones Imidolactams Hydropyrimidines Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Benzamide - Benzoic acid or derivatives - Benzoyl - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Oxolane - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Primary alcohol - 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

• Sensitivity: Hygroscopic
• Specific Rotation[α]: +87.0 to +93.0°(C=0.25, MeOH)
• Melt Point(°C): 207°C
• Molecular Weight: 331.320 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 331.117 Da
• Monoisotopic Mass: 331.117 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 556.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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