1013029-29-2

Basic information

• Product Name: C₁₄H₁₇N₃OS
• Synonyms: C₁₄H₁₇N₃OS
• CAS NO: 1013029-29-2
• Molecular Weight: 275.374
• Mol File: 1013029-29-2.mol

Chemical Properties

• CAS DataBase Reference: C₁₄H₁₇N₃OS(CAS DataBase Reference)
• NIST Chemistry Reference: C₁₄H₁₇N₃OS(1013029-29-2)
• EPA Substance Registry System: C₁₄H₁₇N₃OS(1013029-29-2)

Safety Data

• Hazardous Substances Data: 1013029-29-2(Hazardous Substances Data)

Upstream product

• 100-39-0 benzyl bromide 
• 2917-02-4 4-amino-6-hydroxyl-2-propylthiopyrimidine 

Downstream Products

• 1013029-47-4 C₁₆H₁₉N₃O₂S 

Relevant articles and documents

Enantiomeric 4-Acylamino-6-alkyloxy-2 Alkylthiopyrimidines As Potential A3Adenosine Receptor Antagonists: HPLC Chiral Resolution and Absolute Configuration Assignment by a Full Set of Chiroptical Spectroscopy

The chiral separation of enantiomeric couples of three potential A3adenosine receptor antagonists: (R/S)-N-(6-(1-phenylethoxy)-2-(propylthio)pyrimidin-4-yl)acetamide (1), (R/S)-N-(2-(1-phenylethylthio)-6-propoxypyrimidin-4-yl)acetamide (2), and

Derivatives of 4-amino-6-hydroxy-2-mercaptopyrimidine as novel, potent, and selective A3 adenosine receptor antagonists

A number of derivatives of 4-amino-6-hydroxy-2-mercaptopyrimidine (5) were synthesized and biologically evaluated as A3 adenosine receptor (A3 AR) antagonists. The new compounds were designed as open chain analogues of a triazolopyrimidinone derivative displaying submicromolar affinity for the A3 AR, which had been previously identified using a 3D database search. Substituents R, R′, and R″ attached to the parent compound 5 were chosen according to factorial design and stepwise lead optimization approaches, taking into account the essentially hydrophobic nature of the A3 AR binding site. As a result, 5m (R = n-C3H 7, R′ = 4-ClC6H4CH2, R″ = CH3) was identified among the pyrimidine derivatives as the ligand featuring the best combination of potency and selectivity for the target receptor. This compound binds to the A3 AR with a Ki of 3.5 nM and is devoid of appreciable affinity for the A1, A 2A, and A2B ARs.