[(2R,3S,4R,5R)-5-[6-amino-2-(4-bromo-2,3-dioxobutyl)sulfanylpurin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Base Information

• Chemical Name: [(2R,3S,4R,5R)-5-[6-amino-2-(4-bromo-2,3-dioxobutyl)sulfanylpurin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• CAS No.: 99098-32-5
• Molecular Formula: C14H17 Br N5 O9 P S
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID80912874
• Wikidata: Q82883316
• Mol file: 99098-32-5.mol

Synonyms:2-((4-bromo-2,3-dioxobutyl)thio)adenosine 5'-monophosphate;2-BDB-TAMP

Chemical Property of [(2R,3S,4R,5R)-5-[6-amino-2-(4-bromo-2,3-dioxobutyl)sulfanylpurin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Chemical Property:

• Vapor Pressure: 8.42E-34mmHg at 25°C
• Boiling Point: 887.7°Cat760mmHg
• Flash Point: 490.6°C
• PSA: 255.32000
• Density: 2.3g/cm³
• LogP: -0.65660
• XLogP3: -2.5
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 9
• Exact Mass: 540.96680
• Heavy Atom Count: 31
• Complexity: 734

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=NC2=NC(=NC(=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)N)SCC(=O)C(=O)CBr
• Isomeric SMILES: C1=NC2=NC(=NC(=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N)SCC(=O)C(=O)CBr