Coenzyme A. 5-(2-hydroxy-2-methy Ipropanoate) CAS#: 1383119-39-8; ChemWhat Code: 1491030

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameCoenzyme A. 5-(2-hydroxy-2-methy Ipropanoate)
IUPAC NameS-[2-[3-[[4-[[[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-hydroxy-2-methylpropanethioate
Molecular StructureStructure of 2-hydroxyisobutyryl-CoA CAS 1383119-39-8
CAS Registry Number 1383119-39-8
Synonyms1383119-39-8
SCHEMBL12409230
S-[2-[3-[[4-[[[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-hydroxy-2-methylpropanethioate
Molecular FormulaC25H42N7O18P3S
Molecular Weight853.6 
InChIInChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)  
InChI KeyFFVUICCDNWZCRC-UHFFFAOYSA-N
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C)(C)O)O

Physical Data

AppearanceWhite powder

Spectra

Coenzyme A. 5-(2-hydroxy-2-methy Ipropanoate) CAS#: 1383119-39-8 HNMRHNMR of Coenzyme A. 5-(2-hydroxy-2-methy Ipropanoate) CAS 1383119-39-8
Coenzyme A. 5-(2-hydroxy-2-methy Ipropanoate) CAS#: 1383119-39-8 LCMSLCMS of Tacrolimus Open Ring Impurity CAS 144432-23-5LCMS of Coenzyme A. 5-(2-hydroxy-2-methy Ipropanoate) CAS 1383119-39-8

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Coenzyme A. 5-(2-hydroxy-2-methy Ipropanoate) CAS 1383119-39-8
Route of Synthesis (ROS) of Coenzyme A. 5-(2-hydroxy-2-methy Ipropanoate) CAS 1383119-39-8
ConditionsYield
With 2-hydroxyisobutyryl coenzyme A mutase Enzymatic reaction;

Safety and Hazards

No data available

Other Data

TransportationUnder the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
Molecular Weight853.632
logP-6.472
HBA25
HBD10
Matching Lipinski Rules1
Veber rules component
Polar Surface Area (PSA)438.59
Rotatable Bond (RotB)23
Matching Veber Rules0
Use Pattern
Commonly used in metabolic research, simulation of enzyme reaction mechanisms or inhibitor research, probe molecules in metabolic pathway regulation, substrates or intermediates in biosynthesis.

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