O6BTG-octylglucoside is a potent MGMT inhibitor (antagonist) with IC50s of 32 nM and 10 nM in cell extracts and HeLa S3 cells, respectively.

Physicochemical Properties

Molecular Formula	C24H34N5O7SBR
Molecular Weight	616.52506
Exact Mass	615.136
CAS #	382607-78-5
PubChem CID	10438805
Appearance	White to off-white solid powder
LogP	1.898
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	14
Heavy Atom Count	38
Complexity	709
Defined Atom Stereocenter Count	5
SMILES	C1=C(SC=C1Br)COC2=NC(=NC3=C2N=CN3CCCCCCCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)N
InChi Key	WAAZBVOGWRQLMB-PUIBNRJISA-N
InChi Code	InChI=1S/C24H34BrN5O7S/c25-14-9-15(38-12-14)11-36-22-17-21(28-24(26)29-22)30(13-27-17)7-5-3-1-2-4-6-8-35-23-20(34)19(33)18(32)16(10-31)37-23/h9,12-13,16,18-20,23,31-34H,1-8,10-11H2,(H2,26,28,29)/t16-,18-,19+,20-,23-/m1/s1
Chemical Name	(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(4-bromothiophen-2-yl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	O6BTG-octylglucoside exhibits a 32 nM IC50 in vitro (cell extract) and 10 nM in HeLa S3 cells, making it a powerful and non-toxic MGMT inhibitor [1].
References	[1]. Inactivation of O6-methylguanine-DNA methyltransferase by glucose-conjugated inhibitors. Int.J.Cancer. (2001) 93,373-379.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~162.20 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.05 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.05 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (4.05 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.6220 mL	8.1099 mL	16.2198 mL
	5 mM	0.3244 mL	1.6220 mL	3.2440 mL
	10 mM	0.1622 mL	0.8110 mL	1.6220 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.