5'-DMT-Ac-rC - ≥95% , CAS No.121058-82-0

CAS: 121058-82-0 Cat. No.: D1050508 Molecular Weight: 587.63

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O)O
• IUPAC Name: N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
• InChIKey: AFQGZOMSSIQDMD-PYYPWFDZSA-N
• INCHI: 1S/C32H33N3O8/c1-20(36)33-27-17-18-35(31(39)34-27)30-29(38)28(37)26(43-30)19-42-32(21-7-5-4-6-8-21,22-9-13-24(40-2)14-10-22)23-11-15-25(41-3)16-12-23/h4-18,26,28-30,37-38H,19H2,1-3H3,(H,33,34,36,39)/t26-,28-,29-,30-/m1/s1
• Isomeric SMILES: CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O)O
• Molecular Weight: 587.63

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: Pyrimidine nucleosides Glycosylamines Pentoses Benzylethers N-acetylarylamines Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyrimidones Hydropyrimidines Imidolactams Heteroaromatic compounds Oxolanes Acetamides 1,2-diols Secondary alcohols Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triphenyl compound - Pyrimidine nucleoside - Glycosyl compound - N-glycosyl compound - Pentose monosaccharide - Benzylether - N-acetylarylamine - Anisole - Phenoxy compound - Phenol ether - N-arylamide - Methoxybenzene - Pyrimidone - Alkyl aryl ether - Monocyclic benzene moiety - Imidolactam - Hydropyrimidine - Monosaccharide - Pyrimidine - Acetamide - Heteroaromatic compound - Oxolane - Carboxamide group - 1,2-diol - Secondary carboxylic acid amide - Secondary alcohol - Dialkyl ether - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic 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: 587.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 587.227 Da
• Monoisotopic Mass: 587.227 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 990.000
• 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