5,6-Diamino-4-hydroxy-2-methylthiopyrimidine - ≥95% , CAS No.54030-57-8

CAS: 54030-57-8 Cat. No.: D1324467 Molecular Weight: 172.21 EC Number: 664-916-8 PubChem CID: 135474963

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: CSC1=NC(=C(C(=O)N1)N)N
• IUPAC Name: 4,5-diamino-2-methylsulfanyl-1H-pyrimidin-6-one
• InChIKey: SJSPIVYHDWWPRR-UHFFFAOYSA-N
• INCHI: 1S/C5H8N4OS/c1-11-5-8-3(7)2(6)4(10)9-5/h6H2,1H3,(H3,7,8,9,10)
• Isomeric SMILES: CSC1=NC(=C(C(=O)N1)N)N
• PubChem CID: 135474963
• Molecular Weight: 172.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyrimidones Aminopyrimidines and derivatives Alkylarylthioethers Hydropyrimidines Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Aminopyrimidine - Pyrimidone - Alkylarylthioether - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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: 172.210 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 172.042 Da
• Monoisotopic Mass: 172.042 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 257.000
• 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