7-Deazaadenosine-5'-Diphosphate

Base Information

• Chemical Name: 7-Deazaadenosine-5'-Diphosphate
• CAS No.: 21080-53-5
• Molecular Formula: C11H16N4O10P2
• Molecular Weight: 426.21
• DSSTox Substance ID: DTXSID80175306
• Wikidata: Q27456708
• Mol file: 21080-53-5.mol

Synonyms:tubercidin-5'-diphosphate;TuDP

Chemical Property of 7-Deazaadenosine-5'-Diphosphate

Chemical Property:

• Vapor Pressure: 5.16E-31mmHg at 25°C
• Boiling Point: 853.6°C at 760 mmHg
• Flash Point: 470°C
• PSA: 239.33000
• Density: 2.33g/cm³
• LogP: -0.55980
• XLogP3: -4.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 426.03416672
• Heavy Atom Count: 27
• Complexity: 636

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C2=NC=NC(=C21)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
• Isomeric SMILES: C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O