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Dazdotuftide TFA

CAT: 0931-TP2567-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2567-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2522933-45-3
Bioactivity
Dazdotuftide (TFA) (TRS01 (TFA) ), an active compound, functions as an immunomodulator [1].
Smiles
C(C(O)=O)(F)(F)F.C([C@@H](NC([C@H]([C@@H](C)O)N)=O)CCCCN)(=O)N1[C@H](C(N[C@H](C(NCC(N[C@@H](CC2=CC(/N=N/C3=CC=C(OP(OCC[N+](C)(C)C)(=O)[O-])C=C3)=C(O)C=C2)C(O)=O)=O)=O)CCCNC(=N)N)=O)CCC1
Molecular Formula
C43H68N13O13P.xC2HF3O2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TRS01 trifluoroacetate
CAS Number2522933-45-3
PubChem CID163203567
IUPAC Name[4-[[5-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate;2,2,2-trifluoroacetic acid
Molecular FormulaC45H69F3N13O15P
Molecular Weight1120.1
Topological Polar Surface Area452
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count23
Rotatable Bond Count29
Heavy Atom Count77
Formal Charge0
Complexity1910
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)OP(=O)([O-])OCC[N+](C)(C)C)C(=O)O)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C43H68N13O13P.C2HF3O2/c1-26(57)37(45)40(62)52-31(9-5-6-18-44)41(63)55-20-8-11-34(55)39(61)51-30(10-7-19-48-43(46)47)38(60)49-25-36(59)50-33(42(64)65)24-27-12-17-35(58)32(23-27)54-53-28-13-15-29(16-14-28)69-70(66,67)68-22-21-56(2,3)4;3-2(4,5)1(6)7/h12-17,23,26,30-31,33-34,37,57H,5-11,18-22,24-25,44-45H2,1-4H3,(H10-,46,47,48,49,50,51,52,53,58,59,60,61,62,64,65,66,67);(H,6,7)/t26-,30+,31+,33+,34+,37+;/m1./s1
InChIKey
FGKOZYLBDQGCJA-ZZFXKBOKSA-N
Chemical Structure
2D Structure
2D structure of TRS01 trifluoroacetate
CAS: 2522933-45-3
CID: 163203567
Formula: C45H69F3N13O15P
MW: 1120.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1120.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count23
Rotatable Bond Count29
Exact Mass1119.47258003
Monoisotopic Mass1119.47258003
Topological Polar Surface Area452 Ų
Heavy Atom Count77
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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