N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)-adenosine , CAS No.251647-48-0

CAS: 251647-48-0 Cat. No.: N333211 Molecular Weight: 731.79 PubChem CID: 21107951

Synonyms

AM10135 | N-benzoyl-5'-O-DMTr-2'-O-(2-methoxyethyl)-adenosine | N-benzoyl-5-O-DMTr-2-O-(2-methoxyethyl)-Adenosine | N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide | N-Benzoy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AM10135 | N-benzoyl-5'-O-DMTr-2'-O-(2-methoxyethyl)-adenosine | N-benzoyl-5-O-DMTr-2-O-(2-methoxyethyl)-Adenosine | N-[9-[(2R, 3R, 4R, 5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide | N-Benzoy

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: COCCOC1C(C(OC1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)O
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
• InChIKey: KEVMXGNDTKPSMC-MUMPVVMASA-N
• INCHI: 1S/C41H41N5O8/c1-49-22-23-52-36-35(47)33(54-40(36)46-26-44-34-37(42-25-43-38(34)46)45-39(48)27-10-6-4-7-11-27)24-53-41(28-12-8-5-9-13-28,29-14-18-31(50-2)19-15-29)30-16-20-32(51-3)21-17-30/h4-21,25-26,33,35-36,40,47H,22-24H2,1-3H3,(H,42,43,45,48)/t33-,35-,36-,40-/m1/s1
• Isomeric SMILES: COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)O
• PubChem CID: 21107951
• Molecular Weight: 731.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Purine nucleosides Glycosylamines Benzamides Purines and purine derivatives Benzylethers Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Imidolactams Monosaccharides N-substituted imidazoles Heteroaromatic compounds Oxolanes Secondary alcohols Secondary carboxylic acid amides Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenyl compound - Purine nucleoside - N-glycosyl compound - Glycosyl compound - Imidazopyrimidine - Benzylether - Purine - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Anisole - Benzoyl - Methoxybenzene - Alkyl aryl ether - Pyrimidine - N-substituted imidazole - Monosaccharide - Monocyclic benzene moiety - Imidolactam - Azole - Oxolane - Heteroaromatic compound - Imidazole - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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: 731.800 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 15
• Exact Mass: 731.296 Da
• Monoisotopic Mass: 731.296 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1120.000
• 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