5'-O-[Bis(4-methoxyphenyl)phenylmethyl]-adenosine - ≥95% , CAS No.81352-25-2

CAS: 81352-25-2 Cat. No.: O725270 Molecular Weight: 569.62 PubChem CID: 10951928

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolane-3,4-diol
• InChIKey: KOQFCLKBHJBRTB-BQOYKFDPSA-N
• INCHI: 1S/C31H31N5O6/c1-39-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-16-24-26(37)27(38)30(42-24)36-18-35-25-28(32)33-17-34-29(25)36/h3-15,17-18,24,26-27,30,37-38H,16H2,1-2H3,(H2,32,33,34)/t24-,26-,27-,30-/m1/s1
• Isomeric SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O
• PubChem CID: 10951928
• Molecular Weight: 569.62

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 Pentoses 6-aminopurines Benzylethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenyl compound - Purine nucleoside - N-glycosyl compound - Glycosyl compound - 6-aminopurine - Pentose monosaccharide - Imidazopyrimidine - Benzylether - Purine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - N-substituted imidazole - Monosaccharide - Pyrimidine - Azole - Oxolane - Imidazole - Heteroaromatic compound - 1,2-diol - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Alcohol - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - 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: 569.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 569.227 Da
• Monoisotopic Mass: 569.227 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 826.000
• 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