5'-DMT-3'-TBDMS-Bz-rA - ≥95% , CAS No.81256-88-4

CAS: 81256-88-4 Cat. No.: D195158 Molecular Weight: 787.98 PubChem CID: 13888052

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: CC(C)(C)[Si](C)(C)OC1C(OC(C1O)N2C=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
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
• InChIKey: QNPRMZLAAWKAPQ-GNECSJIWSA-N
• INCHI: 1S/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-35(55-42(37(38)50)49-28-47-36-39(45-27-46-40(36)49)48-41(51)29-14-10-8-11-15-29)26-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42,50H,26H2,1-7H3,(H,45,46,48,51)/t35-,37-,38-,42-/m1/s1
• Isomeric SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=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
• PubChem CID: 13888052
• Molecular Weight: 787.98

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 Benzylethers Benzamides Purines and purine derivatives Methoxybenzenes Benzoyl derivatives Phenoxy compounds Anisoles Alkyl aryl ethers Imidolactams N-substituted imidazoles Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Trialkylheterosilanes Oxolanes Secondary carboxylic acid amides Secondary alcohols Silyl ethers Oxacyclic compounds Azacyclic compounds Organic metalloid salts Dialkyl ethers Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• 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 - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monosaccharide - N-substituted imidazole - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Trialkylheterosilane - Imidazole - Oxolane - Azole - Heteroaromatic compound - Secondary alcohol - Secondary carboxylic acid amide - Silyl ether - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterosilane - Organoheterocyclic compound - Dialkyl ether - Organic metalloid salt - Ether - Organosilicon compound - Organic oxygen compound - Alcohol - Organic oxide - Organic metalloid moeity - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - 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: 788.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 14
• Exact Mass: 787.34 Da
• Monoisotopic Mass: 787.34 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1250.000
• 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

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