3-Benzoylpyridine-adenine dinucleotide

Base Information

• Chemical Name: 3-Benzoylpyridine-adenine dinucleotide
• CAS No.: 104076-88-2
• Molecular Formula: C₂₇H₃₂N₆O₁₄P₂
• Molecular Weight: 726.53
• DSSTox Substance ID: DTXSID90146244
• Wikidata: Q83011008
• Mol file: 104076-88-2.mol

Synonyms:3-benzoylpyridine-adenine dinucleotide;Bz3PdAD

Chemical Property of 3-Benzoylpyridine-adenine dinucleotide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1037.8°Cat760mmHg
• Flash Point: 581.5°C
• PSA: 311.22000
• Density: 1.93g/cm³
• LogP: 0.23030
• XLogP3: -3.3
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 12
• Exact Mass: 726.14517371
• Heavy Atom Count: 49
• Complexity: 1360

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C=CN(C=C1C(=O)C2=CC=CC=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O
• Isomeric SMILES: C1C=CN(C=C1C(=O)C2=CC=CC=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=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

Technology Process of 3-Benzoylpyridine-adenine dinucleotide

There total 3 articles about 3-Benzoylpyridine-adenine dinucleotide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

diphosphoric acid-1-adenosin-5'-ylester-2-[(1R)-1-(3-benzoyl-pyridinio)-D-1,4-anhydro-ribitol-5-ylester]-betaine (104076-87-1) → diphosphoric acid-1-adenosin-5'-yl ester-2-[(1R)-1-(3-benzoyl-4H-[1]pyridyl)-D-1,4-anhydro-ribitol-5-yl ester] (104076-88-2)

Guidance literature:

With sodium dithionite;

Reference yield:

3-Benzoylpyridine (5424-19-1) → diphosphoric acid-1-adenosin-5'-yl ester-2-[(1R)-1-(3-benzoyl-4H-[1]pyridyl)-D-1,4-anhydro-ribitol-5-yl ester] (104076-88-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NAD⁺-nucleosidase

2: Na₂S₂O₄

With sodium dithionite; NAD⁺-nucleosidase;

Reference yield:

nicotinamide adenine dinucleotide (865-05-4) → diphosphoric acid-1-adenosin-5'-yl ester-2-[(1R)-1-(3-benzoyl-4H-[1]pyridyl)-D-1,4-anhydro-ribitol-5-yl ester] (104076-88-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NAD⁺-nucleosidase

2: Na₂S₂O₄

With sodium dithionite; NAD⁺-nucleosidase;

upstream raw materials:

diphosphoric acid-1-adenosin-5'-ylester-2-[(1R)-1-(3-benzoyl-pyridinio)-D-1,4-anhydro-ribitol-5-ylester]-betaine

3-Benzoylpyridine

nicotinamide adenine dinucleotide

Refernces