Co-(5a(2)-Deoxyadenosin-5a(2)-yl)-cobinamide f-(dihydrogen phosphate) inner salt 3a(2)-ester with [5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole-kappaN3]
Basic information
- CAS
39044-48-9- Standard SMILES
C/C1=C2N=C(/C=C3N=C(/C(C)=C4\[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])OC4C(COP(=O)(O)O)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C\3(C)C)C(CCC(N)=O)C/2(C)CC(N)=O.[CH2-]C1OC(n2cnc3c(N)ncnc32)C(O)C1O.[Co+3]- InChIKey
QTLFDVOMNCXRPZ-UHFFFAOYSA-L- Molecular formula
- C72H101CoN18O20P2
- Average molar mass
- 1,659.6 g/mol
- Monoisotopic mass
- 1,658.62467
Names & identifiers
- Preferred name
- Co-(5a(2)-Deoxyadenosin-5a(2)-yl)-cobinamide f-(dihydrogen phosphate) inner salt 3a(2)-ester with [5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole-kappaN3]
- IUPAC
- 2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate
- English name
- cobamamide 5'-phosphate
- Molecular formula
- C72H100CoN18O20P2
- Molecular weight
- 1658.58
Names & synonyms
39044-48-9DTXSID701099411Co-(5a(2)-Deoxyadenosin-5a(2)-yl)-cobinamide f-(dihydrogen phosphate) inner salt 3a(2)-ester with [5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole-kappaN3]cobamamide 5'-phosphateadenosylcobalamin 5'-phosphateVitamin B12 coenzyme 5-phosphate
Database identifiers
- CAS
39044-48-9- PubChem CID
- 165366237
- DTXSID
DTXSID701099411
Properties
Computed structural properties
- Topological polar surface area
- 618 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 30
- Rotatable bonds
- 19
- Heavy atoms
- 113
- Formal charge
- 0
- Complexity
- 3,930
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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