Formylmethylcobalamin
Basic information
- CAS
41871-63-0- 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(CO)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.C=C[O-].[Co+3]- InChIKey
BZWVOQHIOZVOIF-UHFFFAOYSA-K- Molecular formula
- C64H91CoN13O15P
- Average molar mass
- 1,372.4 g/mol
- Monoisotopic mass
- 1,371.582715
Names & identifiers
- Preferred name
- Formylmethylcobalamin
- IUPAC
- cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)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;ethenolate
Names & synonyms
Formylmethylcobalamin41871-63-0cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)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;ethenolateCobinamide, Co-(2-oxoethyl) deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole
Database identifiers
- CAS
41871-63-0- PubChem CID
- 6443531
Properties
Computed structural properties
- Topological polar surface area
- 475 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 26
- Heavy atoms
- 94
- Formal charge
- 0
- Complexity
- 3,150
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Compound notes
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