4-Acetamidobutyryl-coenzyme A

Base Information

• Chemical Name: 4-Acetamidobutyryl-coenzyme A
• CAS No.: 74833-91-3
• Molecular Formula: C27H45 N8 O18 P3 S
• Molecular Weight: 894.675283
• DSSTox Substance ID: DTXSID90996347
• Wikidata: Q27103836
• Metabolomics Workbench ID: 51813
• Mol file: 74833-91-3.mol

Synonyms:4-AAB-CoA;4-acetamidobutyryl-CoA;4-acetamidobutyryl-coenzyme A;coenzyme A, 4-acetamidobutyryl-

Chemical Property of 4-Acetamidobutyryl-coenzyme A

Chemical Property:

• PSA: 457.93000
• Density: 1.82g/cm³
• LogP: 1.68310
• XLogP3: -6
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 24
• Exact Mass: 894.17853878
• Heavy Atom Count: 57
• Complexity: 1550

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
• Isomeric SMILES: CC(=O)NCCCC(=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