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CL845

CAT: 0931-T74726-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74726-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2413989-01-0
Target
Others
Related Pathways
Others
Bioactivity
CL845, a STING (stimulator of interferon genes) agonist analog to CL656, is instrumental in synthesizing conjugatable PRR (pattern recognition receptor) ligands aimed at targeting STING. It holds potential applications in researching cancers, immunological disorders, or infections [1].
Smiles
[H][C@@]12COP(O)(=O)O[C@@]3([H])[C@@H](F)[C@@H](O[C@]3([H])COP(S)(=O)O[C@@]1([H])[C@@H](F)[C@@H](O2)n1cnc2c1[nH]cnc2=O)n1cnc2c(N)ncnc12
Molecular Formula
C20H21F2N9O10P2S
Molecular Weight
679.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CAS Number2413989-01-0
PubChem CID168446628
IUPAC Name9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
Molecular FormulaC20H21F2N9O10P2S
Molecular Weight679.4
XLogP-1.6
Topological Polar Surface Area274
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count2
Heavy Atom Count44
Formal Charge0
Complexity1270
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)F)OP(=S)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)F)OP(=O)(O1)O)O
InChI
InChI=1S/C20H21F2N9O10P2S/c21-9-13-8(39-19(9)30-5-28-11-15(23)24-3-25-16(11)30)2-37-43(35,44)41-14-7(1-36-42(33,34)40-13)38-20(10(14)22)31-6-29-12-17(31)26-4-27-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,44)(H2,23,24,25)(H,26,27,32)/t7-,8-,9-,10-,13-,14-,19-,20-,43?/m1/s1
InChIKey
PLGDNLIDHNRHSN-KLJIOQTGSA-N
Chemical Structure
2D Structure
2D structure of 9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CAS: 2413989-01-0
CID: 168446628
Formula: C20H21F2N9O10P2S
MW: 679.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight679.4
XLogP3-1.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count2
Exact Mass679.05753939
Monoisotopic Mass679.05753939
Topological Polar Surface Area274 Ų
Heavy Atom Count44
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5816664CL845
MBS5816666CL845-PAB-Ala-Val-PEG4-Azide
MBS5816665CL845-PAB-Ala-Val-C5-MC

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