5-[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]ethyldisulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid

Base Information

• Chemical Name: 5-[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]ethyldisulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid
• CAS No.: 134785-93-6
• Molecular Formula: C27H44 N7 O20 P3 S2
• Molecular Weight: 943.72
• DSSTox Substance ID: DTXSID10928761
• Mol file: 134785-93-6.mol

Synonyms:3-hydroxy-3-methylglutaryldithio-CoA;3-hydroxy-3-methylglutaryldithio-coenzyme A;coenzyme A, 3-hydroxy-3-methylglutaryldithio-;HmGdithio-CoA

Chemical Property of 5-[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]ethyldisulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 508.17000
• Density: 1.88g/cm³
• LogP: 1.19050
• XLogP3: -6.6
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 26
• Rotatable Bond Count: 25
• Exact Mass: 943.12954016
• Heavy Atom Count: 59
• Complexity: 1640

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(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)NCCSSC(=O)CC(C)(CC(=O)O)O)O
• Isomeric 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)NCCSSC(=O)CC(C)(CC(=O)O)O)O