Acetonitrile, (purin-6-ylthio)- - ≥97% , CAS No.5443-91-4

CAS: 5443-91-4 Cat. No.: A1269076 Molecular Weight: 191.22

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(N1)C(=NC=N2)SCC#N
• IUPAC Name: 2-(7H-purin-6-ylsulfanyl)acetonitrile
• InChIKey: YPTKQMBEDCVGLW-UHFFFAOYSA-N
• INCHI: 1S/C7H5N5S/c8-1-2-13-7-5-6(10-3-9-5)11-4-12-7/h3-4H,2H2,(H,9,10,11,12)
• Molecular Weight: 191.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-thiopurines
• Alternative Parents: Alkylarylthioethers Pyrimidines and pyrimidine derivatives Imidazoles Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-thiopurine - Aryl thioether - Alkylarylthioether - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Azacycle - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-thiopurines. These are compounds containing a purine that carries a thiol group at the 6-position. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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: 191.220 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 191.027 Da
• Monoisotopic Mass: 191.027 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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