Diadenosine heptaphosphate

Base Information

• Chemical Name: Diadenosine heptaphosphate
• CAS No.: 106597-55-1
• Molecular Formula: C20H31N10O28P7
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID001144338
• Nikkaji Number: J1.160.588E
• Metabolomics Workbench ID: 37798
• Mol file: 106597-55-1.mol

Synonyms:Diadenosine heptaphosphate;Ap7A;DTXSID001144338;Adenosine 5'-(octahydrogen heptaphosphate);Adenosine 5'-(octahydrogen heptaphosphate), P''''''-->5'-ester with adenosine;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid;106597-55-1

Chemical Property of Diadenosine heptaphosphate

Chemical Property:

• XLogP3: -11.6
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 36
• Rotatable Bond Count: 20
• Exact Mass: 1075.9472594
• Heavy Atom Count: 65
• Complexity: 1940

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)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)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N