Vitamin B12 coenzyme 5'-phosphate

Base Information

• Chemical Name: Vitamin B12 coenzyme 5'-phosphate
• CAS No.: 39044-48-9
• Molecular Formula: C72H101CoN18O20P2
• Molecular Weight: 1658.58
• Mol file: 39044-48-9.mol

Synonyms:adenosylcobalamin 5'-phosphate;AdoCbl-5'P;cobamamide 5'-phosphate;vitamin B12 coenzyme 5'-phosphate

Chemical Property of Vitamin B12 coenzyme 5'-phosphate

Chemical Property:

• PSA: 628.47000
• LogP: 5.45180
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 30
• Rotatable Bond Count: 29
• Exact Mass: 1658.624670
• Heavy Atom Count: 113
• Complexity: 3660

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co+3]
• Isomeric SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co+3]