(9H-Purin-6-ylsulfanyl)-acetic acid , CAS No.608-09-3

CAS: 608-09-3 Cat. No.: H1366967 PubChem CID: 720933

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=NC2=C(N1)C(=NC=N2)SCC(=O)O
• IUPAC Name: 2-(7H-purin-6-ylsulfanyl)acetic acid
• InChIKey: YEAVVSQWYLAGNC-UHFFFAOYSA-N
• INCHI: 1S/C7H6N4O2S/c12-4(13)1-14-7-5-6(9-2-8-5)10-3-11-7/h2-3H,1H2,(H,12,13)(H,8,9,10,11)
• Isomeric SMILES: C1=NC2=C(N1)C(=NC=N2)SCC(=O)O
• Alternate CAS: 608-09-3
• PubChem CID: 720933
• NSC Number: 20090

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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-thiopurine - Aryl thioether - Alkylarylthioether - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: 210.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 210.021 Da
• Monoisotopic Mass: 210.021 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• 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