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Ulevostinag (isomer 4)

CAT: 0931-T208731-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T208731-01Size:10 mg
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CAS Number
2082743-97-1
Target
STING
Related Pathways
Immunology/Inflammation
Bioactivity
Ulevostinag isomer 4 (MK-1454 isomer 4) is an isomer of Ulevostinag, which functions as a STING agonist.
Smiles
F[C@H]1[C@@]2([C@@H](O[C@]1(COP(=O)(S)O[C@@]3([C@@](COP(=O)(S)O2)(O[C@H]([C@H]3F)N4C=5C(N=C4)=C(N)N=CN5)[H])[H])[H])N6C7=C(N=C6)C(=O)N=C(N)N7)[H]
Molecular Formula
C20H22F2N10O9P2S2
Molecular Weight
710.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-amino-9-[(1S,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CAS Number2082743-97-1
PubChem CID178203291
IUPAC Name2-amino-9-[(1S,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
Molecular FormulaC20H22F2N10O9P2S2
Molecular Weight710.5
XLogP-1.2
Topological Polar Surface Area281
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count2
Heavy Atom Count45
Formal Charge0
Complexity1320
SMILES
C1[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)F)OP(=S)(OC[C@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O1)S)F)O
InChI
InChI=1S/C20H22F2N10O9P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-37-43(35,45)41-13(8)19(38-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/t6-,7+,8+,9-,12+,13+,18+,19+,42?,43?/m0/s1
InChIKey
YSUIQYOGTINQIN-NSGVVZPFSA-N
Chemical Structure
2D Structure
2D structure of 2-amino-9-[(1S,6R,8R,9S,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CAS: 2082743-97-1
CID: 178203291
Formula: C20H22F2N10O9P2S2
MW: 710.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight710.5
XLogP3-1.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count2
Exact Mass710.04559498
Monoisotopic Mass710.04559498
Topological Polar Surface Area281 Ų
Heavy Atom Count45
Formal Charge0
Complexity1320
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

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Alternative Products

CatalogName
GTR19261499-01Ulevostinag (isomer 3)
HY-139586DUlevostinag (isomer 4)
GTR19261498-01Ulevostinag (isomer 2)
HY-139586AUlevostinag (isomer 1)
MBS5799956Ulevostinag
AR-G01567-01Glycopyrrolate Erythro Isomer (Mixture of RR-Isomer and SS-Isomer)
RM-G122529-01Glycopyrrolate Erythro Isomer (Rr-Isomer)
RM-G122528-01Glycopyrrolate Erythro Isomer (Ss-Isomer)
#90020FITC (5-ISOMER OR ISOMER 1)
AR-N01605-01Nintedanib E-isomer (Intedanib E-isomer)

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