(2S)-2-[[(2S)-2-amino-5-(octylamino)-5-oxopentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Base Information

• Chemical Name: (2S)-2-[[(2S)-2-amino-5-(octylamino)-5-oxopentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• CAS No.: 100566-82-3
• Molecular Formula: C23H37 N5 O9
• Molecular Weight: 527.56798
• DSSTox Substance ID: DTXSID10143391
• Wikidata: Q83007232
• Metabolomics Workbench ID: 143843
• Mol file: 100566-82-3.mol

Synonyms:N(gamma)-(octyl)glutaminyl-uracil polyoxin C;N-gamma-(octyl)glutaminyl-uracil polyoxin C;Oct-Gln-UPOC

Chemical Property of (2S)-2-[[(2S)-2-amino-5-(octylamino)-5-oxopentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 226.07000
• Density: 1.359g/cm³
• LogP: -0.20850
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 15
• Exact Mass: 527.25912777
• Heavy Atom Count: 37
• Complexity: 868

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCNC(=O)CCC(C(=O)NC(C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N
• Isomeric SMILES: CCCCCCCCNC(=O)CC[C@@H](C(=O)N[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N