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TH1217

CAT: 0931-T38271-03Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T38271-03Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1862212-48-3
Target
Others, SARS-CoV
Related Pathways
Others, Microbiology/Virology
Purity
0.9964
Bioactivity
TH1217, a potent and selective inhibitor of dCTPase pyrophosphatase 1 (dCTPase), demonstrates an IC50 value of 47 nM. It amplifies the cytotoxic impact of cytidine analogues on leukemia cells and exhibits potential against COVID-19 by modulating SARS-CoV-2 interactors.
Smiles
Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)[B-]12OC(=O)C[N+]1(C)CC(=O)O2)[N+]([O-])=O
Molecular Formula
C20H17BCl2N4O6
Molecular Weight
491.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[4-[[5,6-Dichloro-2-methyl-4-nitro-1H-benzo[d]-imidazol-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CAS Number1862212-48-3
PubChem CID137919863
IUPAC Name1-[4-[(5,6-dichloro-2-methyl-4-nitrobenzimidazol-1-yl)methyl]phenyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
Molecular FormulaC20H17BCl2N4O6
Molecular Weight491.1
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity833
SMILES
[B-]12([N+](CC(=O)O1)(CC(=O)O2)C)C3=CC=C(C=C3)CN4C(=NC5=C(C(=C(C=C54)Cl)Cl)[N+](=O)[O-])C
InChI
InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)26(30)31)25(11)8-12-3-5-13(6-4-12)21-27(2,9-16(28)32-21)10-17(29)33-21/h3-7H,8-10H2,1-2H3
InChIKey
HWFRCQHNILGMLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[[5,6-Dichloro-2-methyl-4-nitro-1H-benzo[d]-imidazol-1-yl]methyl]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CAS: 1862212-48-3
CID: 137919863
Formula: C20H17BCl2N4O6
MW: 491.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass490.0618198
Monoisotopic Mass490.0618198
Topological Polar Surface Area116 Ų
Heavy Atom Count33
Formal Charge0
Complexity833
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA2274-50TH1217

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