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Tuftsin 3TFA

CAT: 0127-BUP06601-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06601-05Size:100 mg
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CAS Number
81019-03-6
Purity
=98%
Smiles
O=C(N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O

Chemical Information

Tuftsin 3TFA
CAS Number81019-03-6
PubChem CID155977536
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;tris(2,2,2-trifluoroacetic acid)
Molecular FormulaC27H43F9N8O12
Molecular Weight842.7
Topological Polar Surface Area364
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count15
Heavy Atom Count56
Formal Charge0
Complexity844
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)O)N)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/C21H40N8O6.3C2HF3O2/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25;3*3-2(4,5)1(6)7/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26);3*(H,6,7)/t12-,13+,14+,15+,16+;;;/m1.../s1
InChIKey
HFDDBANZTDMERX-NOGXAJQJSA-N
Chemical Structure
2D Structure
2D structure of Tuftsin 3TFA
CAS: 81019-03-6
CID: 155977536
Formula: C27H43F9N8O12
MW: 842.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight842.7
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count24
Rotatable Bond Count15
Exact Mass842.28567230
Monoisotopic Mass842.28567230
Topological Polar Surface Area364 Ų
Heavy Atom Count56
Formal Charge0
Complexity844
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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