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Sivelestat sodium tetrahydrate

CAT: 0957-S4666-10mM/1mLSize: 10 mM/1mLDry Ice: YesHazardous: No
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CAT#:0957-S4666-10mM/1mLSize:10 mM/1mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
201677-61-4
Synonyms
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium
Target
Serine Protease
Applications
Proteases
Smiles
CC (C) (C) C (=O) OC1=CC=C (C=C1) S (=O) (=O) NC2=CC=CC=C2C (=O) NCC (=O) [O-].O.O.O.O.[Na+]
Molecular Formula
C20H21N2O7S.4H2O.Na
Additionnal Information
Sivelestat sodium tetrahydrate (ONO5046-Na, EI546, LY544349) is a competitive inhibitor of human neutrophil elastase, also inhibits leukocyte elastase obtained from rabbit, rat, hamster and mouse.
Storage Conditions
2 years -80 in solvent

Chemical Information

Sivelestat Sodium

Sivelestat sodium hydrate is a N-acylglycine. It is functionally related to a N-benzoylglycine.

CAS Number201677-61-4
PubChem CID23663985
IUPAC Namesodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate;tetrahydrate
Molecular FormulaC20H29N2NaO11S
Molecular Weight528.5
Topological Polar Surface Area154
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity738
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+]
InChI
InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1
InChIKey
PLHREJBSQUSUCW-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sivelestat Sodium
CAS: 201677-61-4
CID: 23663985
Formula: C20H29N2NaO11S
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass528.13897520
Monoisotopic Mass528.13897520
Topological Polar Surface Area154 Ų
Heavy Atom Count35
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Compound Is CanonicalizedYes

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