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3-Hydroxyisobutyryl CoA

CAT: 0572-TRC-H943460-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H943460-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
9025-88-1
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23
Molecular Formula
C25 H42 N7 O18 P3 S
Molecular Weight
853.623
InChI
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1
Additionnal Information
IUPAC name: 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] 3-hydroxy-2-methylpropanethioate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-Hydroxy-2-methylpropanoyl-CoA

3-hydroxy-2-methylpropanoyl-CoA is a methylpropanoyl-CoA. It is a conjugate acid of a 3-hydroxy-2-methylpropanoyl-CoA(4-).

CAS Number9025-88-1
PubChem CID45259165
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] 3-hydroxy-2-methylpropanethioate
Molecular FormulaC25H42N7O18P3S
Molecular Weight853.6
XLogP-5.8
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Heavy Atom Count54
Formal Charge0
Complexity1450
SMILES
CC(CO)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
InChI
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1
InChIKey
WWEOGFZEFHPUAM-MIZDRFBCSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-2-methylpropanoyl-CoA
CAS: 9025-88-1
CID: 45259165
Formula: C25H42N7O18P3S
MW: 853.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight853.6
XLogP3-5.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Exact Mass853.15198968
Monoisotopic Mass853.15198968
Topological Polar Surface Area409 Ų
Heavy Atom Count54
Formal Charge0
Complexity1450
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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Alternative Products

CatalogName
426038-013-Hydroxyisobutyryl CoA
482702HIBCH (3-Hydroxyisobutyryl-CoA Hydrolase, Mitochondrial, 3-Hydroxyisobutyryl-CoA Hydrolase)
5447333-Hydroxyisobutyryl Coenzyme A Hydrolase
3038073-hydroxyisobutyryl-Coenzyme A hydrolase (HIBCH)
TRV-027771-01Recombinant 3-Hydroxyisobutyryl Coenzyme A Hydrolase (HIBCH)
abx130717-013-Hydroxyisobutyryl Coenzyme A Hydrolase (HIBCH) Antibody
MBS144549-01Recombinant Human 3-Hydroxyisobutyryl-CoA Hydrolase
rAP-11843-Hydroxyisobutyryl-CoA Hydrolase Human Recombinant
HY-128603-012-Hydroxyisobutyryl-CoA
482705HIBCH (3-Hydroxyisobutyryl-CoA Hydrolase, Mitochondrial)

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