5-Methylnicotinamide-adenine dinucleotide

Base Information

• Chemical Name: 5-Methylnicotinamide-adenine dinucleotide
• CAS No.: 56541-76-5
• Molecular Formula: C22H29 N7 O14 P2
• Molecular Weight: 677.451682
• DSSTox Substance ID: DTXSID30205102
• Wikidata: Q83078581
• Mol file: 56541-76-5.mol

Synonyms:5-methyl-NAD;5-methylnicotinamide-adenine dinucleotide

Chemical Property of 5-Methylnicotinamide-adenine dinucleotide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 341.70000
• Density: g/cm³
• LogP: -0.80390
• XLogP3: -4.4
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 11
• Exact Mass: 677.12477262
• Heavy Atom Count: 45
• Complexity: 1160

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=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)N
• Isomeric SMILES: CC1=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)N

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