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R406

CAT: 0127-BUP04252-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04252-02Size:5 mg
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CAS Number
841290-81-1
Synonyms
R-406 besylate
MDL Number
MFCD18385012
Purity
=95%
Smiles
OS(=O)(=O)c1ccccc1.COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC

Chemical Information

R406 Benzenesulfonate
CAS Number841290-81-1
PubChem CID11984591
IUPAC Namebenzenesulfonic acid;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
Molecular FormulaC28H29FN6O8S
Molecular Weight628.6
Topological Polar Surface Area192
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity874
SMILES
CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C22H23FN6O5.C6H6O3S/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4;7-10(8,9)6-4-2-1-3-5-6/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30);1-5H,(H,7,8,9)
InChIKey
UXDRJPYSTZHIOE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of R406 Benzenesulfonate
CAS: 841290-81-1
CID: 11984591
Formula: C28H29FN6O8S
MW: 628.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass628.17516124
Monoisotopic Mass628.17516124
Topological Polar Surface Area192 Ų
Heavy Atom Count44
Formal Charge0
Complexity874
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

Alternative Products

CatalogName
inh-r406nR406

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