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SARS-CoV-2-IN-62

CAT: 0804-HY-156325Size: 1 EachDry Ice: NoHazardous: No
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Description
SARS-CoV-2-IN-62 (Compound R3b) is an inhibitor of SARS-CoV-2 replication and has low cytotoxicity. SARS-CoV-2-IN-62 inhibits viral replication in Vero E6 cells and Calu-3 cells, with EC50 values of 2.97 μM and 3.82 μM, respectively[1].
CAS Number
2350285-18-4
UNSPSC
12352005
Target
SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/sars-cov-2-in-62.html
Solubility
10 mM in DMSO
Smiles
O=C(N1)N([C@@H]2O[C@H](C[Se]C3=CC=C(C)C=C3)[C@@H](N)C2)C=C(C)C1=O
Molecular Formula
C17H21N3O3Se
Molecular Weight
394.33
References & Citations
[1]Tucci AR, et al. Antiviral Effect of 5'-Arylchalcogeno-3-aminothymidine Derivatives in SARS-CoV-2 Infection. Molecules. 2023 Sep 19;28 (18) :6696.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

SARS-CoV-2-IN-62
CAS Number2350285-18-4
PubChem CID169450693
IUPAC Name1-[(2R,5S)-4-amino-5-[(4-methylphenyl)selanylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Molecular FormulaC17H21N3O3Se
Molecular Weight394.3
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity531
SMILES
CC1=CC=C(C=C1)[Se]C[C@@H]2C(C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N
InChI
InChI=1S/C17H21N3O3Se/c1-10-3-5-12(6-4-10)24-9-14-13(18)7-15(23-14)20-8-11(2)16(21)19-17(20)22/h3-6,8,13-15H,7,9,18H2,1-2H3,(H,19,21,22)/t13?,14-,15-/m1/s1
InChIKey
JKQIKNKFCDDNNR-JVIGXAJISA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-62
CAS: 2350285-18-4
CID: 169450693
Formula: C17H21N3O3Se
MW: 394.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass395.07481
Monoisotopic Mass395.07481
Topological Polar Surface Area84.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity531
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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