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2-Fluoromyristoyl-CoA

CAT: 0013-GTR19253663-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253663-01Size:50 mg
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Description
2-Fluoromyristoyl-CoA (2-Fluoromyristoyl coenzyme A) is a derivative of coenzyme A.
CAS Number
130274-25-8
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OCC ([C@H] (C (NCCC (NCCSC (C (CCCCCCCCCCCC) F) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C35H61FN7O17P3S
Molecular Weight
995.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Fluoromyristoyl-CoA
CAS Number130274-25-8
PubChem CID101661199
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-fluorotetradecanethioate
Molecular FormulaC35H61FN7O17P3S
Molecular Weight995.9
XLogP0.9
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count32
Heavy Atom Count64
Formal Charge0
Complexity1630
SMILES
CCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)F
InChI
InChI=1S/C35H61FN7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(36)34(48)64-18-17-38-25(44)15-16-39-32(47)29(46)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-28(59-61(49,50)51)27(45)33(58-24)43-22-42-26-30(37)40-21-41-31(26)43/h21-24,27-29,33,45-46H,4-20H2,1-3H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t23?,24-,27-,28-,29+,33-/m1/s1
InChIKey
KANCMQDWKQEURV-UCXPIXOESA-N
Chemical Structure
2D Structure
2D structure of 2-Fluoromyristoyl-CoA
CAS: 130274-25-8
CID: 101661199
Formula: C35H61FN7O17P3S
MW: 995.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight995.9
XLogP30.9
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count32
Exact Mass995.30415383
Monoisotopic Mass995.30415383
Topological Polar Surface Area389 Ų
Heavy Atom Count64
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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