Chemical Compound

Cyanocobalaminedicarboxylic acid

CAS Registry Number 39390-27-7
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Cyanocobalaminedicarboxylic acid chemical structure
Primary Record

Cyanocobalaminedicarboxylic acid

In stock
5,776 g
Purity
98.7 %
CAS
39390-27-7

Compound Identifiers & Properties

CAS
39390-27-7
PubChem CID
138756731
SMILES
CC1=CC2=C(C=C1C)N(C=N2)[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]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)O)(C)CC(=O)N)/C)CCC(=O)O)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]
Canonical SMILES
C/C1=C2/[N-][C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@H](C)OP(=O)([O-])O[C@H]2[C@@H](O)[C@@H](n3cnc4cc(C)c(C)cc43)O[C@@H]2CO)[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(=O)O)[C@]3(C)CC(N)=O)[C@@H](CCC(=O)O)[C@]2(C)CC(N)=O.[C-]#N.[Co+2]

Names & Synonyms

  • Cyanocobalaminedicarboxylic acid
  • Cyanocobalamin dicarboxylic acid
  • 39390-27-7
  • Carbonic acid tetramide, cyanide hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole