6-((4-Bromo-2,3-dioxobutyl)thio)-6-deaminoadenosine 5'-diphosphate

Base Information

• Chemical Name: 6-((4-Bromo-2,3-dioxobutyl)thio)-6-deaminoadenosine 5'-diphosphate
• CAS No.: 90269-32-2
• Molecular Formula: C14H17 Br N4 O12 P2 S
• Molecular Weight: 607.220902
• DSSTox Substance ID: DTXSID601009283
• Nikkaji Number: J717.018A
• Wikidata: Q83006043
• Mol file: 90269-32-2.mol

Synonyms:6-((4-bromo-2,3-dioxobutyl)thio)-6-deaminoadenosine 5'-diphosphate;6-(4-bromo-2,3-dioxobutyl)thioadenosine 5'-diphosphate;BDB-TADP;BDTD

Chemical Property of 6-((4-Bromo-2,3-dioxobutyl)thio)-6-deaminoadenosine 5'-diphosphate

Chemical Property:

• Vapor Pressure: 3.54E-33mmHg at 25°C
• Boiling Point: 880.2°Cat760mmHg
• Flash Point: 486.2°C
• PSA: 285.64000
• Density: 2.33g/cm³
• LogP: -0.70300
• XLogP3: -3.2
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 11
• Exact Mass: 605.92223
• Heavy Atom Count: 34
• Complexity: 869

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC2=C(C(=N1)SCC(=O)C(=O)CBr)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
• Isomeric SMILES: C1=NC2=C(C(=N1)SCC(=O)C(=O)CBr)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

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