6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine - ≥97% , CAS No.55084-74-7

CAS: 55084-74-7 Cat. No.: M176771 Molecular Weight: 166.2 EC Number: 806-188-8

GRADE & PURITY ≥97%

Synonyms

6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine | 6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine | 1H-Pyrazolo[3,4-d]pyrimidine, 6-(methylthio)- | FT-0655383 | SY034302 | A830478 | AS-34595 | USZSUCXARYTYDC-UHFFFAOYSA-N | 6-(Methylthio)-1H-pyrazolo[3,4-d]pyrim

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

6-(methylthio)-1H-pyrazolo[3, 4-d]pyrimidine | 6-methylsulfanyl-1H-pyrazolo[3, 4-d]pyrimidine | 1H-Pyrazolo[3, 4-d]pyrimidine, 6-(methylthio)- | FT-0655383 | SY034302 | A830478 | AS-34595 | USZSUCXARYTYDC-UHFFFAOYSA-N | 6-(Methylthio)-1H-pyrazolo[3, 4-d]pyrim

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CSC1=NC=C2C=NNC2=N1
• IUPAC Name: 6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
• InChIKey: USZSUCXARYTYDC-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4S/c1-11-6-7-2-4-3-8-10-5(4)9-6/h2-3H,1H3,(H,7,8,9,10)
• Isomeric SMILES: CSC1=NC=C2C=NNC2=N1
• Molecular Weight: 166.2
• Reaxy-Rn: 6528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6528&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines
      • Subclass Pyrazolo[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-d]pyrimidines
• Alternative Parents: Alkylarylthioethers Pyrimidines and pyrimidine derivatives Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Aryl thioether - Alkylarylthioether - Pyrimidine - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine 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

• Sensitivity: Light sensitive
• Molecular Weight: 166.210 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.031 Da
• Monoisotopic Mass: 166.031 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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