(7R,8R)-7-(5,6-dichlorobenzimidazol-1-yl)-5a,7,8,8a-tetrahydro-5H-furo[3,2-e][1,4,2,3]dioxathiaphosphepine-5,8-diol

Base Information

• Chemical Name: (7R,8R)-7-(5,6-dichlorobenzimidazol-1-yl)-5a,7,8,8a-tetrahydro-5H-furo[3,2-e][1,4,2,3]dioxathiaphosphepine-5,8-diol
• CAS No.: 120912-54-1
• Molecular Formula: C12H11 Cl2 N2 O5 P S
• Molecular Weight: 397.17
• Hs Code.: 29349990
• DSSTox Substance ID: DTXSID00923604
• Mol file: 120912-54-1.mol

Synonyms:(Sp)5,6-dichloro-1-beta-D-ribofuranosyl-benzimidazole-3',5'-cyclic monophosphorothioate;5,6-DCl-cBiMPS;5,6-dichloro-1-(ribofuranosyl)benzimidazole-3',5'-cyclic-monophosphorothioate;5,6-dichloro-1-beta-D-ribofuranosylbenzimidazole-3',5'-monophosphorothioate;cBIMPS;Sp-5,6-DCl-cBiMPS

Chemical Property of (7R,8R)-7-(5,6-dichlorobenzimidazol-1-yl)-5a,7,8,8a-tetrahydro-5H-furo[3,2-e][1,4,2,3]dioxathiaphosphepine-5,8-diol

Chemical Property:

• Boiling Point: 600.3±65.0 °C(Predicted)
• PKA: -0.56±0.60(Predicted)
• PSA: 130.70000
• Density: 2.10±0.1 g/cm3(Predicted)
• LogP: 3.32240
• Storage Temp.: −70°C
• Solubility.: H2O: 1 mM
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 395.9503350
• Heavy Atom Count: 23
• Complexity: 458

Purity/Quality:

97% ^*data from raw suppliers

Sp-5,6-DCI-cBiMPS ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C2C(=CC(=C1Cl)Cl)N(C=N2)C3C(C4C(O3)C(OSPO4)O)O
• Isomeric SMILES: C1=C2C(=CC(=C1Cl)Cl)N(C=N2)[C@H]3[C@@H](C4C(O3)C(OSPO4)O)O
• Uses: Sp-5,6-DCI-cBiMPS is potent activator of PKA.