Aopta

Base Information

• Chemical Name: Aopta
• CAS No.: 80186-83-0
• Molecular Formula: C20H26 N10 O12 P2 S
• Molecular Weight: 695.519762
• DSSTox Substance ID: DTXSID401001083
• Wikidata: Q82994896
• Mol file: 80186-83-0.mol

Synonyms:adenyl-5'-O-phosphorothioate-(3'-5')adenosine;AOPTA

Chemical Property of Aopta

Chemical Property:

• PSA: 375.55000
• LogP: -0.54590
• XLogP3: -4.1
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 10
• Exact Mass: 694.09700646
• Heavy Atom Count: 45
• Complexity: 1150

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)COP(=S)(O)O)O)N
• Isomeric SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)COP(=S)(O)[18OH])O)N