Adenosine, N-[(4-methoxyphenyl)methyl]- - ≥95% , CAS No.23666-24-2

CAS: 23666-24-2 Cat. No.: A1257287 PubChem CID: 9977488

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
• IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
• InChIKey: LZNPQLJNXKVMMY-SCFUHWHPSA-N
• INCHI: 1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
• Isomeric SMILES: COC1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
• PubChem CID: 9977488

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Purine nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Purine nucleosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine nucleosides
• Alternative Parents: 6-alkylaminopurines Glycosylamines Pentoses Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Alkyl aryl ethers Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Amines Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Glycosyl compound - N-glycosyl compound - 6-alkylaminopurine - 6-aminopurine - Pentose monosaccharide - Imidazopyrimidine - Purine - Phenoxy compound - Anisole - Benzylamine - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Monosaccharide - N-substituted imidazole - Benzenoid - Pyrimidine - Heteroaromatic compound - Oxolane - Azole - Imidazole - Secondary alcohol - Organoheterocyclic compound - Azacycle - Ether - Oxacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Primary alcohol - Alcohol - Organic oxygen compound - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl 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: 387.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 387.154 Da
• Monoisotopic Mass: 387.154 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 509.000
• 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