| CAS Number | 96801-55-7 |
| Catalog Number | AG00666G(AGN-PC-000SX7) |
| Chemical Name | 2-thio PAF |
| IUPAC Name | [(2R)-2-acetylsulfanyl-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate |
| InChI | InChI=1S/C26H54NO6PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(35-25(2)28)24-33-34(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1 |
| InChI Key | YPPZOKNKENLFTE-AREMUKBSSA-N |
| MDL Number | MFCD00135189 |
| Molecular Formula | C26H54NO6PS |
| Molecular Weight | 539.7488 |
| SMILES | CCCCCCCCCCCCCCCCOC[C@@H](SC(C)=O)COP(OCC[N+](C)(C)C)([O-])=O |
| Synonyms | 1-O-Hexadecyl-2-deoxy-2-thio-S-acetyl-sn-glyceryl-3-phosphorylcholine,
96801-55-7,
C26H54NO6PS,
YPPZOKNKENLFTE-AREMUKBSSA-N,
HMS3649A13,
1298AH,
1-o-Hexadecyl-2-deoxy-2-thio-S-acetyl-Sn-glyceryl-3phosphorylcholine,
(R)-2-(acetylthio)-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate,
2-thio PAF,
CID10347222,
2-[[(2R)-2-acetylsulfanyl-3-hexadecoxy-propoxy]-oxido-phosphoryl]oxyethyl-trimethyl-azanium,
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| Complexity | 550 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 539.341g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 539.753g/mol |
| Monoisotopic Mass | 539.341g/mol |
| Rotatable Bond Count | 26 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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