N6-Benzoyl-5′-O-DMT-adenosine , CAS No.81246-82-4

CAS: 81246-82-4 Cat. No.: N350237 Molecular Weight: 673.73

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

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)NC(=O)C7=CC=CC=C7)O)O
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
• InChIKey: QPHBEJADZCSKCY-GONXPTGJSA-N
• INCHI: 1S/C38H35N5O7/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-21-30-32(44)33(45)37(50-30)43-23-41-31-34(39-22-40-35(31)43)42-36(46)24-9-5-3-6-10-24/h3-20,22-23,30,32-33,37,44-45H,21H2,1-2H3,(H,39,40,42,46)/t30-,32-,33-,37-/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)NC(=O)C7=CC=CC=C7)O)O
• Molecular Weight: 673.73
• Reaxy-Rn: 44988489
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44988489&ln=

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 Benzamides Benzylethers Purines and purine derivatives Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives N-substituted imidazoles Imidolactams Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides 1,2-diols Secondary alcohols Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenyl compound - Purine nucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Benzamide - Benzoic acid or derivatives - Benzylether - Imidazopyrimidine - Purine - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Imidolactam - Monosaccharide - N-substituted imidazole - Pyrimidine - Oxolane - Azole - Heteroaromatic compound - Imidazole - Secondary alcohol - Secondary carboxylic acid amide - 1,2-diol - Carboxamide group - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Alcohol - 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: 673.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 673.254 Da
• Monoisotopic Mass: 673.254 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1050.000
• 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