Chemical Compound

Cyano-8-epicobalamin

CAS Registry Number 41325-63-7
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Cyano-8-epicobalamin chemical structure
Primary Record

Cyano-8-epicobalamin

In stock
9,869 g
Purity
99.4 %
CAS
41325-63-7

Compound Identifiers & Properties

CAS
41325-63-7
PubChem CID
168322896
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=N)[O-])N7)CCC(=N)[O-])(C)CC(=O)N)C)CCC(=N)[O-])(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
Canonical SMILES
CC1=C2N=C(C=C3NC(=C(C)C4=N[C@@](C)(C5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(N)=O)[C@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[C-]#N.[Co+3]

Names & Synonyms

  • Cyano-8-epicobalamin
  • C63H88CoN14O14P
  • FC167411
  • PD085661
  • 41325-63-7
  • cobaltic;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(2R,3R,4Z,7S,9Z,12R,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate;cyanide