cyanocobalamin
cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[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;cyanide
Also Known As: cyanocobalamin|vitamin B12|Hemomin|cobalamin|Biocobalamine|Cianocobalamina|Cyanocobalamine|Sianokobalamin|Coobalamed|Crystamine|Cykobeminet|Dodecavite|Duodecibin|Emociclina|Erythrotin|Normocytin|Novidroxin|Pernipuron|Rhodacryst|Rubrocitol|Anacobin|Berubigen|Betolvex|Byladoce|Cobavite|Crystamin|Crystimin|Crystwel|Cycobemin|Cycolamin|Cykobemin|Cytobion|Docemine|Docigram|Dodecabee|Eritrone|Erycytol|Euhaemon|Hepcovite|Macrabin|Magravon|Megalovel|Milbedoce|Nagravon|Nascobal|Pernaemon|Pernaevit|Plecyamin|Rebramin|Redamina
| Molecular Formula | C63H88CoN14O14P |
|---|---|
| Molecular Weight | 1354.5674 g/mol |
| LogP | 3.40921 |
| Topological Polar Surface Area | 476.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 26 |
| Exact Mass | 1354.5674 |
| Monoisotopic Mass | 1354.5674 |
| Heavy Atoms | 93 |
| Complexity | 3150.0 |
Chemical Identifiers
| CAS Number | 68-19-9 |
|---|---|
| SMILES | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)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.[C-]#N.[Co+3] |
| InChIKey | FDJOLVPMNUYSCM-UHFFFAOYSA-L |
Product Overview
cyanocobalamin (CAS 68-19-9), with molecular formula C63H88CoN14O14P and molecular weight 1354.5674 g/mol. IUPAC: cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[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;cyanide.