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Purvalanol B

CAT: 0862-GK1731-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0862-GK1731-5mgSize:5 mg
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CAS Number
212844-54-7
MDL Number
MFCD04118312
Purity
98.00%
Molecular Formula
C20H25ClN6O3
Molecular Weight
432.9
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Purvalanol B

Purvalanol B is a purvalanol. It has a role as a protein kinase inhibitor.

CAS Number212844-54-7
PubChem CID448991
IUPAC Name2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
Molecular FormulaC20H25ClN6O3
Molecular Weight432.9
XLogP3.8
Topological Polar Surface Area125
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity583
SMILES
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKey
ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of Purvalanol B
CAS: 212844-54-7
CID: 448991
Formula: C20H25ClN6O3
MW: 432.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.9
XLogP33.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass432.1676664
Monoisotopic Mass432.1676664
Topological Polar Surface Area125 Ų
Heavy Atom Count30
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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