Pam3CSK4 TFA

CAT: 1410-M22515-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1410-M22515-04Size:25 mg

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Description

Pam3CSK4 TFA is an agonist of toll-like receptor 1/2 (TLR1/2) (EC50 of 0.47 ng/mL for human TLR1/2) .

CAS Number

112208-01-2

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

1852.33

Molecular Formula

C87H159F9N10O19S

Notes

Research use only, not for human use.

Receptor

TLR2/1

Chemical Information

Pam3Cys-Ser-(Lys)4 TFA

CAS Number	112208-01-2
PubChem CID	155977631
IUPAC Name	(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;tris(2,2,2-trifluoroacetic acid)
Molecular Formula	C87H159F9N10O19S
Molecular Weight	1852.3
Topological Polar Surface Area	526
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	80
Heavy Atom Count	126
Formal Charge	0
Complexity	2260

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C81H156N10O13S.3C2HF3O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-55-73(93)86-72(65-105-64-66(104-75(95)57-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63-103-74(94)56-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80(100)91-71(62-92)79(99)89-68(52-44-48-59-83)77(97)87-67(51-43-47-58-82)76(96)88-69(53-45-49-60-84)78(98)90-70(81(101)102)54-46-50-61-85;3*3-2(4,5)1(6)7/h66-72,92H,4-65,82-85H2,1-3H3,(H,86,93)(H,87,97)(H,88,96)(H,89,99)(H,90,98)(H,91,100)(H,101,102);3*(H,6,7)/t66?,67-,68-,69-,70-,71-,72-;;;/m0.../s1

InChIKey

OMHVRUPOLLHATE-PXSLIBMESA-N

Chemical Structure

2D Structure

CAS: 112208-01-2

CID: 155977631

Formula: C87H159F9N10O19S

MW: 1852.3

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1852.3
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	80
Exact Mass	1851.1359975
Monoisotopic Mass	1851.1359975
Topological Polar Surface Area	526 Å²
Heavy Atom Count	126
Formal Charge	0
Complexity	2260
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

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tlrl-pms	Pam3CSK4
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MEA20801	Pam3Csk4 (TFA)
HY-P1180B	Pam3CSK4 (trihydrochloride)
MBS5763382	Pam3CSK4 TFA
vac-pms	Pam3CSK4 VacciGrade™
581007	Pam3CSK4 HCl

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Chemical Information

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