Chemical Compound

Aquacobalamin

CAS Registry Number 58288-50-9
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Aquacobalamin chemical structure
Primary Record

Aquacobalamin

In stock
8,968 g
Purity
99.3 %
CAS
58288-50-9

Compound Identifiers & Properties

CAS
58288-50-9
PubChem CID
46783759
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)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.Cl.[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(N)=O)[C@]3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O.Cl.O.[Co+2]

Names & Synonyms

  • Aquacobalamin
  • Vitamin B12a
  • Hydroxocobalamin HCl
  • OH-Cbl HCl
  • Aquocobalamin chloride
  • Hydroxocobalamin hydrochloride
  • Hydroxocobalamine hydrochloride
  • Hydroxocobalamin (hydrochloride)
  • C62H89CoN13O15P.xClH
  • EINECS 261-200-3
  • 58288-50-9
  • C62-H89-Co-N13-O15-P.x-Cl-H
  • |A-(5,6-Dimethylbenzimidazolyl)hydroxocobamide hydrochloride
  • Cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-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;hydrate;hydrochloride
  • 78091-12-0
  • 13422-52-1
  • cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-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
  • Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3'-ester with (5,6-dimethyl-1-.alpha.-D-ribofuranosyl-1H-benzimidazole-.kappa.N3), hydrochloride
  • Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3),hydrochloride
  • Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3'-esterwith (5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole-kN3),hydrochloride
  • Cobinamide, dihydroxide, dihydrogen phosphate (ester), mono(inner salt), 3'-ester with 5,6-dimethyl-1-.alpha.-D-ribofuranosyl-1H-benzimidazole, hydrochloride