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Chemistry

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Also known as: Interleukin1 receptor antagonist (human isoform x reduced),n2-l-methionyl- (9ci)
Molecular Formula
C20H23N5O7S2
Molecular Weight
509.6  g/mol
InChI Key
HMLGSIZOMSVISS-ONJSNURVSA-N

Anakinra
1 2D Structure

Anakinra

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
2.1.2 InChI
InChI=1S/C20H23N5O7S2/c1-5-9-6-33-16-12(15(27)25(16)13(9)17(28)29)23-14(26)11(10-7-34-19(21)22-10)24-32-8-31-18(30)20(2,3)4/h5,7,12,16H,1,6,8H2,2-4H3,(H2,21,22)(H,23,26)(H,28,29)/b24-11-/t12-,16?/m1/s1
2.1.3 InChI Key
HMLGSIZOMSVISS-ONJSNURVSA-N
2.1.4 Canonical SMILES
CC(C)(C)C(=O)OCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)O
2.1.5 Isomeric SMILES
CC(C)(C)C(=O)OCO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)C=C)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Interleukin1 Receptor Antagonist (human Isoform X Reduced),n2-l-methionyl- (9ci)

2.3 Create Date
2015-02-16
3 Chemical and Physical Properties
Molecular Weight 509.6 g/mol
Molecular Formula C20H23N5O7S2
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass509.10389044 g/mol
Monoisotopic Mass509.10389044 g/mol
Topological Polar Surface Area227 Ų
Heavy Atom Count34
Formal Charge0
Complexity961
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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