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XSJ2-46

CAT: 0931-T80760-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T80760-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2265911-12-2
Target
Influenza Virus
Related Pathways
Microbiology/Virology
Bioactivity
XSJ2-46, a 5'-amino NI analog, is an antiviral agent possessing anti-Zika virus properties and demonstrates reasonable inhibition of RNA-dependent RNA polymerases (RdRp), with an IC50 of 8.78 μM [1].
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(NCC4=CC(Cl)=CC=C4)N=CN3)O[C@H](CNCC5=CC=C(C(F)(F)F)C=C5)[C@H]1O
Molecular Formula
C25H24ClF3N6O3
Molecular Weight
548.95
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2R,3R,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxolane-3,4-diol
CAS Number2265911-12-2
PubChem CID170904791
IUPAC Name(2R,3R,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxolane-3,4-diol
Molecular FormulaC25H24ClF3N6O3
Molecular Weight548.9
XLogP4.4
Topological Polar Surface Area117
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity764
SMILES
C1=CC(=CC(=C1)Cl)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CNCC5=CC=C(C=C5)C(F)(F)F)O)O
InChI
InChI=1S/C25H24ClF3N6O3/c26-17-3-1-2-15(8-17)10-31-22-19-23(33-12-32-22)35(13-34-19)24-21(37)20(36)18(38-24)11-30-9-14-4-6-16(7-5-14)25(27,28)29/h1-8,12-13,18,20-21,24,30,36-37H,9-11H2,(H,31,32,33)/t18-,20-,21-,24-/m1/s1
InChIKey
YXVLDZLVROXMQN-UMCMBGNQSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxolane-3,4-diol
CAS: 2265911-12-2
CID: 170904791
Formula: C25H24ClF3N6O3
MW: 548.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.9
XLogP34.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass548.1550508
Monoisotopic Mass548.1550508
Topological Polar Surface Area117 Ų
Heavy Atom Count38
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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