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AD2765

CAT: 0931-T69351-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T69351-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
366487-81-2
Target
Others
Related Pathways
Others
Bioactivity
AD2765, also known as AD 2845 and Sphingosylphosphoryl choline, is a novel thiourea derivative of sphingomyelin that inhibits sphingomyelin hydrolysis and synthesis, increases ceramide, and leads to cell death.
Smiles
[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])(NC(NC(C)(C)C)=S)[C@@H](/C=C/CCCCCCCCCCCCC)O
Molecular Formula
C28H58N3O5PS
Molecular Weight
579.82
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(E,2S,3R)-2-(tert-butylcarbamothioylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CAS Number366487-81-2
PubChem CID44623925
IUPAC Name[(E,2S,3R)-2-(tert-butylcarbamothioylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC28H58N3O5PS
Molecular Weight579.8
XLogP6.4
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count23
Heavy Atom Count38
Formal Charge0
Complexity687
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=S)NC(C)(C)C)O
InChI
InChI=1S/C28H58N3O5PS/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)25(29-27(38)30-28(2,3)4)24-36-37(33,34)35-23-22-31(5,6)7/h20-21,25-26,32H,8-19,22-24H2,1-7H3,(H2-,29,30,33,34,38)/b21-20+/t25-,26+/m0/s1
InChIKey
MFUJYPHIENKUQA-GCRBEQRPSA-N
Chemical Structure
2D Structure
2D structure of [(E,2S,3R)-2-(tert-butylcarbamothioylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CAS: 366487-81-2
CID: 44623925
Formula: C28H58N3O5PS
MW: 579.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight579.8
XLogP36.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count23
Exact Mass579.38348013
Monoisotopic Mass579.38348013
Topological Polar Surface Area135 Ų
Heavy Atom Count38
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5811900AD2765

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