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3-methyl toxoflavin

CAT: 0013-GTR19158151-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19158151-01Size:1 g
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Description
3-methyltoxoflavin is an effective inhibitor of protein disulfide isomerase (PDI) and its IC50 value is 170 nM.
CAS Number
32502-62-8
Product Name Alternative
3-methyltoxoflavin
Purity
>98% (HPLC)
Solubility
DMSO:150 mg/mL (723.97 mM)
Smiles
Cc1nn (C) c2nc (=O) n (C) c (=O) c2n1
Molecular Formula
C8H9N5O2
Molecular Weight
207.19
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
136-Trimethyl-pyrimido[54-e]-124-triazine-57 (1H6H) -dione

Chemical Information

1,3,6-Trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is a pyrimidotriazine.

CAS Number32502-62-8
PubChem CID460747
IUPAC Name1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Molecular FormulaC8H9N5O2
Molecular Weight207.19
XLogP-0.7
Topological Polar Surface Area77.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count15
Formal Charge0
Complexity448
SMILES
CC1=NN(C2=NC(=O)N(C(=O)C2=N1)C)C
InChI
InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
InChIKey
CPXHNWKHOFNPDO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3,6-Trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CAS: 32502-62-8
CID: 460747
Formula: C8H9N5O2
MW: 207.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.19
XLogP3-0.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass207.07562455
Monoisotopic Mass207.07562455
Topological Polar Surface Area77.7 Ų
Heavy Atom Count15
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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