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(R) -3-Hydroxy-5- (4-fluorophenyl) valeryl-CoA

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Description
(R) -3-Hydroxy-5- (4-fluorophenyl) valeryl-CoA ((R) -3-Hydroxy-5- (4-fluorophenyl) valeryl coenzyme A) is a coenzyme A derivative.
CAS Number
474903-10-1
Product Name Alternative
(R) -3-Hydroxy-5- (4-fluorophenyl) valeryl coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
CC(COP(O)(OP(O)(OC[C@](O1)([H])[C@](OP(O)(O)=O)([H])[C@](O)([H])[C@]1([H])N2C=NC(C2=NC=N3)=C3N)=O)=O)([C@](O)([H])/C(O)=N/CC/C(O)=N/CCSC(C[C@@](O)([H])CCC4=CC=C(F)C=C4)=O)C
Molecular Formula
C32H47FN7O18P3S
Molecular Weight
961.74
References & Citations
[1] (R) -3-Hydroxy-5- (4-fluorophenyl) valeryl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

(R)-3-Hydroxy-5-(4-fluorophenyl)valeryl-CoA
CAS Number474903-10-1
PubChem CID86588297
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] (3R)-5-(4-fluorophenyl)-3-hydroxypentanethioate
Molecular FormulaC32H47FN7O18P3S
Molecular Weight961.7
XLogP-3.9
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Heavy Atom Count62
Formal Charge0
Complexity1650
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CCC4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C32H47FN7O18P3S/c1-32(2,27(45)30(46)36-10-9-22(42)35-11-12-62-23(43)13-20(41)8-5-18-3-6-19(33)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)40-17-39-24-28(34)37-16-38-29(24)40/h3-4,6-7,16-17,20-21,25-27,31,41,44-45H,5,8-15H2,1-2H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t20-,21-,25-,26-,27+,31-/m1/s1
InChIKey
LTOLHVBXPABOHF-MAWALYKISA-N
Chemical Structure
2D Structure
2D structure of (R)-3-Hydroxy-5-(4-fluorophenyl)valeryl-CoA
CAS: 474903-10-1
CID: 86588297
Formula: C32H47FN7O18P3S
MW: 961.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight961.7
XLogP3-3.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Exact Mass961.18951800
Monoisotopic Mass961.18951800
Topological Polar Surface Area409 Ų
Heavy Atom Count62
Formal Charge0
Complexity1650
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TXB-00735-01(R) -3-Hydroxy-5- (4-fluorophenyl) valeryl-CoA
GTR19253672-013-Hydroxy-5-methylhex-4-enoyl-CoA
GTR19253630-013-Hydroxy-4-methyloctanoyl-CoA
GTR19253387-013-Hydroxy-3- (3-hydroxy-4-methoxyphenyl) propionyl-CoA
TYD-02494-013-Hydroxy-4-trans-decenoyl-CoA
TYD-02389-013 (S) -Hydroxy-4-methyl-pentanoyl-CoA
GTR19268789-01S- (4-Carboxy-3-hydroxy-3-methylbutyl) -CoA
TYD-02319-013,4,5-Trihydroxypentanoyl-CoA
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