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)-2-(4-tert-butylphenyl)propanethioate

Base Information

• Chemical 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] (2S)-2-(4-tert-butylphenyl)propanethioate
• CAS No.: 135027-64-4
• Molecular Formula: C34H52 N7 O17 P3 S
• Molecular Weight: 955.8
• DSSTox Substance ID: DTXSID701347967
• Mol file: 135027-64-4.mol

Synonyms:2-(4-isobutylphenyl)propionyl-CoA;coenzyme A, ibuprofenyl-;ibuprofenyl-CoA;ibuprofenyl-coenzyme A

Chemical Property 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)-2-(4-tert-butylphenyl)propanethioate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 425.34000
• Density: 1.66g/cm³
• LogP: 4.02770
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 23
• Exact Mass: 955.23532538
• Heavy Atom Count: 62
• Complexity: 1690

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=C(C=C1)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
• Isomeric SMILES: C[C@@H](C1=CC=C(C=C1)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O