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TMX-201

CAT: 0931-T74870-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T74870-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1149339-78-5
Target
Others, TLR
Related Pathways
Immunology/Inflammation, Others
Bioactivity
TMX-201, a TLR7 ligand-phospholipid conjugate, exhibits potent immune-stimulatory activity and is utilized in breast cancer and melanoma research [1].
Smiles
C(N1C=2C(NC1=O)=C(N)N=C(OCCOC)N2)C3=CC=C(C(NCCOP(OC[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O)=O)C=C3
Molecular Formula
C57H93N6O12P
Molecular Weight
1085.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 165437246
CAS Number1149339-78-5
PubChem CID165437246
IUPAC Name[(2R)-3-[2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Molecular FormulaC57H93N6O12P
Molecular Weight1085.4
XLogP13.5
Topological Polar Surface Area240
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count49
Heavy Atom Count76
Formal Charge0
Complexity1650
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)C1=CC=C(C=C1)CN2C3=NC(=NC(=C3NC2=O)N)OCCOC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C57H93N6O12P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(64)72-45-49(75-51(65)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-74-76(68,69)73-41-40-59-55(66)48-38-36-47(37-39-48)44-63-54-52(60-57(63)67)53(58)61-56(62-54)71-43-42-70-3/h18-21,36-39,49H,4-17,22-35,40-46H2,1-3H3,(H,59,66)(H,60,67)(H,68,69)(H2,58,61,62)/b20-18-,21-19-/t49-/m1/s1
InChIKey
NFNAPLYFBJBKSH-QKLVPKOFSA-N
Chemical Structure
2D Structure
2D structure of CID 165437246
CAS: 1149339-78-5
CID: 165437246
Formula: C57H93N6O12P
MW: 1085.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1085.4
XLogP313.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count49
Exact Mass1084.65890942
Monoisotopic Mass1084.65890942
Topological Polar Surface Area240 Ų
Heavy Atom Count76
Formal Charge0
Complexity1650
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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