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Ensitrelvir fumarate

CAT: 0957-E1131-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E1131-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2757470-18-9
Synonyms
S-217622 fumarate
Target
SARS-CoV
Applications
Microbiology
Smiles
C[N]1C=NC (=N1) CN2C (=O) NC (=NC3=CC4=C[N] (C) N=C4C=C3Cl) N (CC5=C (F) C=C (F) C (=C5) F) C2=O.OC (=O) \C=C\C (O) =O
Molecular Formula
C22H17ClF3N9O2.C4H4O4
Additionnal Information
S-217622 (Ensitrelvir fumarate) is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor with IC50 of 13 nM.
Storage Conditions
3 years -20°C powder

Chemical Information

Ensitrelvir Fumarate
CAS Number2757470-18-9
PubChem CID162623410
IUPAC Name(E)-but-2-enedioic acid;6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
Molecular FormulaC26H21ClF3N9O6
Molecular Weight647.9
Topological Polar Surface Area188
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity1040
SMILES
CN1C=C2C=C(C(=CC2=N1)Cl)NC3=NC(=O)N(C(=O)N3CC4=CC(=C(C=C4F)F)F)CC5=NN(C=N5)C.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C22H17ClF3N9O2.C4H4O4/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24;5-3(6)1-2-4(7)8/h3-7,10H,8-9H2,1-2H3,(H,28,29,36);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
FBOCUALVLIWPNQ-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of Ensitrelvir Fumarate
CAS: 2757470-18-9
CID: 162623410
Formula: C26H21ClF3N9O6
MW: 647.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight647.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass647.1255416
Monoisotopic Mass647.1255416
Topological Polar Surface Area188 Ų
Heavy Atom Count45
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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