2-((3-Bromo-2-oxopropyl)thio)adenosine 2',5'-bisphosphate

Base Information

• Chemical Name: 2-((3-Bromo-2-oxopropyl)thio)adenosine 2',5'-bisphosphate
• CAS No.: 110356-02-0
• Molecular Formula: C13H18 Br N5 O11 P2 S
• Molecular Weight: 594.23
• DSSTox Substance ID: DTXSID40149225
• Wikidata: Q83014958
• Mol file: 110356-02-0.mol

Synonyms:2-((3-bromo-2-oxopropyl)thio)adenosine 2',5'-bisphosphate;BOP-TABP

Chemical Property of 2-((3-Bromo-2-oxopropyl)thio)adenosine 2',5'-bisphosphate

Chemical Property:

• Boiling Point: 1013.2°Cat760mmHg
• Flash Point: 566.6°C
• PSA: 294.59000
• Density: 2.44g/cm³
• LogP: 0.23890
• XLogP3: -2
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 10
• Exact Mass: 592.93821
• Heavy Atom Count: 33
• Complexity: 783

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(OC1N2C=NC3=C(N=C(N=C32)SCC(=O)CBr)N)C(OP(=O)(O)O)OP(=O)(O)O)O
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)SCC(=O)CBr)N)C(OP(=O)(O)O)OP(=O)(O)O)O

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