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DF-006

CAT: 0013-GTR19264479-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264479-01Size:25 mg
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Description
DF-006 is an innovative orally active agonist of ALPK1 (α-kinase 1) . It stimulates the innate immune response in the liver by activating the NF-κB pathway. DF-006 effectively reduces serum levels of hepatitis B virus (HBV) DNA (EC50 = 2.7 pM), HBsAg, and HBeAg, demonstrating potent antiviral activity, making it suitable for immunotherapy research in chronic hepatitis B (CHB) .
CAS Number
2311947-41-6
Field of Research
Infectious Disease & Virology
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (O[C@H]4[C@@H] (OC (C) =O) [C@@H] (OC (C) =O) [C@H] (OC (C) =O) [C@@] ([C@H] (COC (C) =O) F) (O4) [H]) (=O) O) (=O) S) [C@H]1O
Molecular Formula
C25H34FN5O18P2S
Molecular Weight
805.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CAS Number2311947-41-6
PubChem CID153285895
IUPAC Name[(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
Molecular FormulaC25H34FN5O18P2S
Molecular Weight805.6
XLogP-2.3
Topological Polar Surface Area351
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count24
Rotatable Bond Count18
Heavy Atom Count52
Formal Charge0
Complexity1420
SMILES
CC(=O)OC[C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)(O)OP(=S)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)OC(=O)C)OC(=O)C)OC(=O)C)F
InChI
InChI=1S/C25H34FN5O18P2S/c1-9(32)41-5-13(26)18-19(43-10(2)33)20(44-11(3)34)21(45-12(4)35)25(47-18)48-50(38,39)49-51(40,52)42-6-14-16(36)17(37)24(46-14)31-8-30-15-22(27)28-7-29-23(15)31/h7-8,13-14,16-21,24-25,36-37H,5-6H2,1-4H3,(H,38,39)(H,40,52)(H2,27,28,29)/t13-,14+,16+,17+,18+,19+,20-,21-,24+,25-,51?/m0/s1
InChIKey
QSUMRKWGXJFTJX-PYRMTTATSA-N
Chemical Structure
2D Structure
2D structure of [(2S)-2-fluoro-2-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CAS: 2311947-41-6
CID: 153285895
Formula: C25H34FN5O18P2S
MW: 805.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight805.6
XLogP3-2.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count24
Rotatable Bond Count18
Exact Mass805.10788258
Monoisotopic Mass805.10788258
Topological Polar Surface Area351 Ų
Heavy Atom Count52
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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