3'-O-[2-(Methylamino)benzoyl]adenosine 5'-(tetrahydrogen triphosphate)

Base Information

• Chemical Name: 3'-O-[2-(Methylamino)benzoyl]adenosine 5'-(tetrahydrogen triphosphate)
• CAS No.: 85287-56-5
• Molecular Formula: C18H23 N6 O14 P3
• Molecular Weight: 640.328303
• DSSTox Substance ID: DTXSID70234491
• Nikkaji Number: J677.596I
• Wikidata: Q27464150
• ChEMBL ID: CHEMBL254869
• Mol file: 85287-56-5.mol

Synonyms:3'-O-(N-methylanthraniloyl) ATP;MANT-ATP;mantATP

Chemical Property of 3'-O-[2-(Methylamino)benzoyl]adenosine 5'-(tetrahydrogen triphosphate)

Chemical Property:

• PSA: 326.66000
• LogP: 0.93160
• XLogP3: -2.9
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 12
• Exact Mass: 640.04851042
• Heavy Atom Count: 41
• Complexity: 1090

Purity/Quality:

3'-ORTHO-(N-METHYLANTHRANILOYL)-ADENOSINE TRIPHOSPHATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNC1=CC=CC=C1C(=O)OC2C(OC(C2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• Isomeric SMILES: CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

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