6-(Methylthio)pyrimido[5,4-d]pyrimidin-4(1H)-one - ≥95% , CAS No.98550-19-7

CAS: 98550-19-7 Cat. No.: M196147 Peso molecular: 194.21

GRADE & PURITY ≥95%

Synonyms

98550-19-7|6-(METHYLTHIO)PYRIMIDO[5,4-D]PYRIMIDIN-4(1H)-ONE|6-(METHYLTHIO)PYRIMIDO[5,4-D]PYRIMIDIN-4(3H)-ONE|2-methylsulfanyl-7H-pyrimido[5,4-d]pyrimidin-8-one|6-methylsulfanyl-1H-pyrimido[5,4-d]pyrimidin-4-one|C7H6N4OS|NSC515664|Pyrimido[5,4-d]pyrimidin-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

98550-19-7 | 6-(METHYLTHIO)PYRIMIDO[5, 4-D]PYRIMIDIN-4(1H)-ONE | 6-(METHYLTHIO)PYRIMIDO[5, 4-D]PYRIMIDIN-4(3H)-ONE | 2-methylsulfanyl-7H-pyrimido[5, 4-d]pyrimidin-8-one | 6-methylsulfanyl-1H-pyrimido[5, 4-d]pyrimidin-4-one | C7H6N4OS | NSC515664 | Pyrimido[5, 4-d]pyrimidin-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CSC1=NC=C2C(=N1)C(=O)NC=N2
• IUPAC Name: 2-methylsulfanyl-7H-pyrimido[5,4-d]pyrimidin-8-one
• InChIKey: AVUWNHRPNQVSOI-UHFFFAOYSA-N
• INCHI: 1S/C7H6N4OS/c1-13-7-8-2-4-5(11-7)6(12)10-3-9-4/h2-3H,1H3,(H,9,10,12)
• Isómeros SMILES: CSC1=NC=C2C(=N1)C(=O)NC=N2
• Peso molecular: 194.21
• Reaxy-Rn: 163051
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=163051&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyrimidones Alkylarylthioethers Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl thioether - Pyrimidone - Alkylarylthioether - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 194.220 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 194.026 Da
• Monoisotopic Mass: 194.026 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 245.000
• 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