1,1′-Trimethylenedi-theobromine Chemical Properties

Melting point:

256 °C - 258 °C

Boiling point:

739.4±70.0 °C(Predicted)

Density 

1.58±0.1 g/cm3(Predicted)

storage temp. 

2-8°C

solubility 

DMSO: soluble1mg/mL, clear (warmed)

pka

0.79±0.70(Predicted)

form 

powder

color 

white to beige

InChI

InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3

InChIKey

KEPIKAFUZRKZMT-UHFFFAOYSA-N

SMILES

C(N1C(=O)C2=C(N(C)C1=O)N=CN2C)CCN1C(=O)C2=C(N(C)C1=O)N=CN2C

Safety Information

WGK Germany 

3

1,1′-Trimethylenedi-theobromine Usage And Synthesis

Uses

Bisdionin C is the derivative of Theobromine (T343800), which is a metabolite of Caffeine.

Biological Activity

Bisdionin C is a cell-permeable, competitive acidic mammalian chitinase (AMCase) and chitotriosidase (CHIT1) inhibitor. Bisdionin C also potently inhibits bacterial AfChiB1 chitinase.

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