3-Chloroacetylpyridine-adenine dinucleotide

Base Information

• Chemical Name: 3-Chloroacetylpyridine-adenine dinucleotide
• CAS No.: 39938-03-9
• Molecular Formula: C22H27ClN6O14P2
• Molecular Weight: 696.882102
• DSSTox Substance ID: DTXSID90192988
• Wikidata: Q83065686
• Mol file: 39938-03-9.mol

Synonyms:3-chloroacetylpyridine-adenine dinucleotide;CAPAD

Chemical Property of 3-Chloroacetylpyridine-adenine dinucleotide

Chemical Property:

• XLogP3: -3.4
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 12
• Exact Mass: 696.0749012
• Heavy Atom Count: 45
• Complexity: 1150

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)[O-])C(=O)CCl
• Isomeric SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)[O-])C(=O)CCl

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