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L-Isoleucine-CoA

CAT: 0804-HY-CE01665Size: 1 EachDry Ice: NoHazardous: No
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Description
L-Isoleucine-CoA (L-Isoleucine-coenzyme A) is a coenzyme A derivative[1].
CAS Number
206440-40-6
Product Name Alternative
L-Isoleucine-coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Metabolic Disease
Smiles
O=C([C@@H](N)[C@@H](C)CC)SCCNC(CCNC([C@H](O)C(C)(COP(O)(OP(O)(OC[C@@H]1[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](N2C=NC3=C(N)N=CN=C32)O1)=O)=O)C)=O)=O
Molecular Formula
C27H47N8O17P3S
Molecular Weight
880.69
References & Citations
[1]L-Isoleucine-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

S-[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] (2S,3S)-2-amino-3-methylpentanethioate
CAS Number206440-40-6
PubChem CID178203628
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] (2S,3S)-2-amino-3-methylpentanethioate
Molecular FormulaC27H47N8O17P3S
Molecular Weight880.7
XLogP-7.1
Topological Polar Surface Area415
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count23
Heavy Atom Count56
Formal Charge0
Complexity1500
SMILES
CC[C@H](C)[C@@H](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)N
InChI
InChI=1S/C27H47N8O17P3S/c1-5-14(2)17(28)26(40)56-9-8-30-16(36)6-7-31-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(37)25(50-15)35-13-34-18-22(29)32-12-33-23(18)35/h12-15,17,19-21,25,37-38H,5-11,28H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t14-,15+,17-,19+,20+,21-,25+/m0/s1
InChIKey
KYZLATUFVJKEPS-CLRJTVTJSA-N
Chemical Structure
2D Structure
2D structure of S-[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] (2S,3S)-2-amino-3-methylpentanethioate
CAS: 206440-40-6
CID: 178203628
Formula: C27H47N8O17P3S
MW: 880.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight880.7
XLogP3-7.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count23
Exact Mass880.19927423
Monoisotopic Mass880.19927423
Topological Polar Surface Area415 Ų
Heavy Atom Count56
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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40900012-1L-Isoleucine

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