Caged ATP

Base Information

• Chemical Name: Caged ATP
• CAS No.: 67030-27-7
• Molecular Formula: C18H23 N6 O15 P3
• Molecular Weight: 656.333
• DSSTox Substance ID: DTXSID90985913
• Nikkaji Number: J660.110C,J952.817B
• Mol file: 67030-27-7.mol

Synonyms:adenosine-5'-triphosphate P(3)-1-(2-nitrophenyl)ethyl ester;caged ATP;NPE-caged ATP;P(3)-1-(2-nitro)phenylethyladenosine 5'-triphosphate

Chemical Property of Caged ATP

Chemical Property:

• Boiling Point: 979.1 °C at 760 mmHg
• Flash Point: 545.9 °C
• PSA: 343.38000
• Density: 2.14 g/cm³
• LogP: 2.16910
• XLogP3: -3.5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 11
• Exact Mass: 656.04342504
• Heavy Atom Count: 42
• Complexity: 1120

Purity/Quality:

≥ 95 % by HPLC ^*data from raw suppliers

1-(2-NITROPHENYL)ETHYL ADENOSINE TRIPHOSPHATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O
• Isomeric SMILES: CC(C1=CC=CC=C1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O

Technology Process of Caged ATP

There total 4 articles about Caged ATP 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:

2-acetylnitrobenzene (577-59-3) → adenosine 5'-triphosphate γ(1-[2-nitrophenyl]ethyl) ester (67030-27-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 95 percent / hydrazine hydrate, glacial acetic acid / ethanol; H₂O / 3 h / Heating

2: MnO₂ / CHCl₃ / 0.08 h

3: CHCl₃ / pH 4 - 5

With manganese(IV) oxide; hydrazine hydrate; acetic acid; In ethanol; chloroform; water;

DOI:10.1021/ja00229a036

Reference yield:

hydrazone of 2-nitroacetophenone (116271-34-2) → adenosine 5'-triphosphate γ(1-[2-nitrophenyl]ethyl) ester (67030-27-7)

Guidance literature:

Multi-step reaction with 2 steps

1: MnO₂ / CHCl₃ / 0.08 h

2: CHCl₃ / pH 4 - 5

With manganese(IV) oxide; In chloroform;

DOI:10.1021/ja00229a036

Reference yield:

1-(2-nitrophenyl)diazoethane (114119-94-7) + ATP (56-65-5,896506-78-8) → adenosine 5'-triphosphate γ(1-[2-nitrophenyl]ethyl) ester (67030-27-7)

Guidance literature:

In chloroform; Yield given; pH 4 - 5;

DOI:10.1021/ja00229a036

upstream raw materials:

1-(2-nitrophenyl)diazoethane

ATP

2-acetylnitrobenzene

hydrazone of 2-nitroacetophenone

Downstream raw materials:

ortho-nitroso acetophenone

ATP