615-76-9

Basic information

• Product Name: 6-AZA-2-THIOTHYMINE
• Synonyms: 1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-;3-mercapto-6-methyl-as-triazin-5-o;3-mercapto-6-methyl-as-triazin-5-ol;4h)-dione,6-methyl-3-thio-as-triazine-5(2h;4-triazin-5(2h)-one,3,4-dihydro-6-methyl-3-thioxo-2;6-Azathiothymine;6-methyl-3-thio-as-triazine-3,5(2h,4h)-dione;6-Methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
• CAS NO: 615-76-9
• Molecular Formula: C₄H₅N₃OS
• Molecular Weight: 143.17
• EINECS: 210-445-4
• Product Categories: Heterocyclic Compounds
• Mol File: 615-76-9.mol
• Article Data: 17

Chemical Properties

• Melting Point: 218-221 °C(lit.)
• Boiling Point: 356.4 °C at 760 mmHg
• Flash Point: 169.4 °C
• Appearance: /solid
• Density: 1.397 (estimate)
• Vapor Pressure: 1.42E-05mmHg at 25°C
• Refractive Index: 1.7490 (estimate)
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 5.83±0.40(Predicted)
• Water Solubility: Soluble in water (partly), and formic acid (5 %).
• BRN: 4861
• CAS DataBase Reference: 6-AZA-2-THIOTHYMINE(CAS DataBase Reference)
• NIST Chemistry Reference: 6-AZA-2-THIOTHYMINE(615-76-9)
• EPA Substance Registry System: 6-AZA-2-THIOTHYMINE(615-76-9)

Safety Data

• Hazard Codes: Xn
• Statements: 20/21/22-11
• Safety Statements: 36/37/39-26-22-16
• WGK Germany: 3
• RTECS: XZ2853000
• Hazardous Substances Data: 615-76-9(Hazardous Substances Data)

Usage

Chemical Properties

LIGHT YELLOW TO BEIGE CRYSTALLINE FLAKES

Uses

6-Aza-2-thiothymine is used in MALDI analysis of acidic glycans in negative ion mode. It is also called as pharmaceutical intermediates.

InChI:InChI=1/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)

Upstream product

• 10418-09-4 pyruvic acid thiosemicarbazone 
• 1114-98-3 ethyl 2-(2-carbamothioylhydrazono)propanoate 
• 127-17-3 2-oxo-propionic acid 
• 79-19-6 thiosemicarbazide 
• 68259-68-7 (R,S)-3-methyl-2-(2-oxopropionylamino)butyric acid methyl ester 
• 918165-83-0 (S)-4-[1-(2',4',6'-trimethylphenyl)propyl]amino-3-mercapto-6-methyl-4H-1,2,4-triazin-5-one 
• 918165-82-9 (S)-4-[1-(4'-methoxyphenyl)propyl]amino-3-mercapto-6-methyl-4H-1,2,4-triazin-5-one 
• 918165-81-8 (S)-4-[1-(2'-methoxyphenyl)propyl]amino-3-mercapto-6-methyl-4H-1,2,4-triazin-5-one 
• 918165-80-7 (S)-4-[1-(4'-methylphenyl)propyl]amino-3-mercapto-6-methyl-4H-1,2,4-triazin-5-one 
• 918165-79-4 (S)-4-[1-(2'-methylphenyl)propyl]amino-3-mercapto-6-methyl-4H-1,2,4-triazin-5-one 
• 918165-78-3 (S)-4-(1-phenylpropyl)amino-3-mercapto-6-methyl-4H-1,2,4-triazin-5-one 
• 22278-81-5 4-amino-5-oxo-3-thioxo-6-methyl-2,3,4,5-tetrahydro<1,2,4>triazine 
• 923-11-5 isopropyl pyruvate 
• 600-22-6 pyruvic acid methyl ester 

Downstream Products

• 1566-33-2 (6-methyl-5-oxo-4,5-dihydro-[1,2,4]triazin-3-ylsulfanyl)-acetic acid 
• 87450-64-4 3-(allythio)-6-methyl-1,2,4-triazin-5(2H)-one 
• 1566-32-1 3-Methylthio-5-oxo-dihydro-6-methyl-1,2,4-triazin 
• 6520-36-1 6-methyl-3-methylamino-4H-[1,2,4]triazin-5-one 
• 932-53-6 6-azathymine 
• 38736-23-1 6-methyl-3-hydrazino-as-triazin-5-one 
• 53047-88-4 2-(4-chloro-benzylidene)-6-methyl-thiazolo[3,2-b][1,2,4]triazine-3,7-dione 
• 53047-87-3 6-methyl-2-(4-nitro-benzylidene)-thiazolo[3,2-b][1,2,4]triazine-3,7-dione 
• 53047-85-1 2-benzylidene-6-methyl-thiazolo[3,2-b][1,2,4]triazine-3,7-dione 
• 53047-86-2 2-(4-methoxy-benzylidene)-6-methyl-thiazolo[3,2-b][1,2,4]triazine-3,7-dione 
• 31356-85-1 1-(2',3',5'-tri-O-benzoyl-β-D-ribofuranosyl)-6-aza-5-methyl-2-thiouracil 
• 325994-24-9 C₁₂H₁₁N₃O₂S 
• 1268809-89-7 diethyl 2-(6-aza-2-thiothymine-3-yl)-3-(triphenylphosphoranylidene)-butanedioate 
• 1268809-88-6 dimethyl 2-(6-aza-2-thiothymine-3-yl)-3-(triphenylphosphoranylidene)-butanedioate 

Relevant articles and documents

2-Hydroxyimino-6-aza-pyrimidine nucleosides: Synthesis, DFT calculations, and antiviral evaluations

The global public health concerns and economic impact caused by emerging outbreaks of RNA viruses call for the search for new direct acting antiviral agents. Herein, we describe the synthesis, DFT calculations, and antiviral evaluation of a series of novel 2-hydroxyimino-6-aza-pyrimidine ribonucleosides. DFT//B3LYP/6-311+G?? calculations of the tautomeric distributions of the 2-hydroxyimino nucleosides 7, 8, and 9 in aqueous environments indicate a predominance of the canonical 2-(E)-hydroxyimino structure, where the hydroxyl group points away from the sugar moiety. The conformer distributions of the latter geometrical isomers of 7, 8, and 9 support the formation of five membered rings via hydrogen bonding between the (E)-C2N-O-H moiety and N3-H of 7 and 8 and between (E)-C2N-O-H and N3 of 9, creating purine shaped nucleosides with the glycosidic linkage at the pyrimidine ring. The newly synthesized nucleosides were screened against an RNA viral panel, of which moderate antiviral activity was observed against Zika virus (ZIKV) and human respiratory syncytial virus (HRSV). 6-Aza-2-hydroxyimino-5-methyluridine derivative 18 showed activity against ZIKV (EC50 3.2 μM), while its peracetylated derivative 19 showed activity against HRSV (EC50 5.2 μM). The corresponding 4-thiono-2-hydroxyimino derivative 8 showed activity against HRSV (EC50 6.1 μM) and against ZIKA (EC50 2.4 μM). This study shows that the 6-aza-2-hydroxyimino-5-methyluracil derived nucleosides can be further optimized to provide potent antiviral agents. This journal is

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