Aminoacyl tRNA synthetase-IN-1 - Moligand™, ≥98% , CAS No.219931-45-0

CAS: 219931-45-0 Cat. No.: A767156 Molecular Weight: 459.48

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Aminoacyl tRNA synthetase-IN-1 is a bacterial aminoacyl tRNA synthetase (aaRS) inhibitor.

Specifications

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Aminoacyl tRNA synthetase-IN-1 is a bacterial aminoacyl tRNA synthetase ( aaRS ) inhibitor.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(C)C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)N
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methylpentanoyl]sulfamate
• InChIKey: ADKZHDGLJXVNIT-VBJYJYTRSA-N
• INCHI: 1S/C16H25N7O7S/c1-3-7(2)9(17)15(26)22-31(27,28)29-4-8-11(24)12(25)16(30-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N
• Molecular Weight: 459.48

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: Isoleucine and derivatives Glycosylamines 6-aminopurines Pentoses Aminopyrimidines and derivatives Imidolactams N-substituted imidazoles Oxolanes Heteroaromatic compounds Organic sulfuric acids and derivatives Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine nucleoside - Isoleucine or derivatives - N-glycosyl compound - Glycosyl compound - 6-aminopurine - Alpha-amino acid or derivatives - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Monosaccharide - N-substituted imidazole - Imidolactam - Pyrimidine - Imidazole - Heteroaromatic compound - Organic sulfuric acid or derivatives - Azole - Oxolane - Amino acid or derivatives - 1,2-diol - Secondary alcohol - Azacycle - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Hydrocarbon derivative - Amine - Organic oxide - Alcohol - Organic oxygen 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

• Solubility: DMSO : 65 mg/mL (141.46 mM; Need ultrasonic)
• Molecular Weight: 459.500 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 459.154 Da
• Monoisotopic Mass: 459.154 Da
• Topological Polar Surface Area: 226.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 738.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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