[[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Base Information

• Chemical Name: [[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• CAS No.: 115678-79-0
• Molecular Formula: C14H19 Br N5 O15 P3 S
• Molecular Weight: 702.22
• DSSTox Substance ID: DTXSID00921786
• Wikidata: Q82894853
• Mol file: 115678-79-0.mol

Synonyms:8-((4-bromo-2,3-dioxobutyl)thio)adenosine 5'-triphosphate;8-BDB-TATP

Chemical Property of [[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Chemical Property:

• Boiling Point: 999.9°Cat760mmHg
• Flash Point: 558.5°C
• Density: 2.52g/cm³
• XLogP3: -4.7
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 13
• Exact Mass: 700.89946
• Heavy Atom Count: 39
• Complexity: 1070

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)C(=O)CBr)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
• Isomeric SMILES: C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)C(=O)CBr)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N