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Baricitinib phosphate 500mg

CAT: 0628-A15014-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A15014-500Size:500 mg
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CAS Number
1187595-84-1

Chemical Information

Baricitinib phosphate
CAS Number1187595-84-1
PubChem CID44231848
IUPAC Name2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;phosphoric acid
Molecular FormulaC16H20N7O6PS
Molecular Weight469.4
Topological Polar Surface Area207
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity728
SMILES
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O
InChI
InChI=1S/C16H17N7O2S.H3O4P/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14;1-5(2,3)4/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20);(H3,1,2,3,4)
InChIKey
FBPOWTFFUBBKBB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Baricitinib phosphate
CAS: 1187595-84-1
CID: 44231848
Formula: C16H20N7O6PS
MW: 469.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass469.09333955
Monoisotopic Mass469.09333955
Topological Polar Surface Area207 Ų
Heavy Atom Count31
Formal Charge0
Complexity728
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

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