Aquocobalamin

CAS Registry Number®

13422-52-1

CAS Name

Aquocobalamin

Molecular Formula

C62H90CoN13O15P.HO

Cite this Page

Aquocobalamin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=13422-52-1 (retrieved 2024-11-24) (CAS RN: 13422-52-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C62H90N13O14P.Co.2H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;2*1H2/q;+3;;/p-3

InChIKey

InChIKey=WBSXYJYELWQLCJ-UHFFFAOYSA-K

SMILES

[OH2][Co+3]1234[N]=5C6(C)C7[N-]1C(C(C)(C7CC(N)=O)CCC(=O)NCC(C)OP(=O)([O-])OC8C(O)C(N9C=[N]2C=%10C9=CC(C)=C(C)C%10)OC8CO)=C(C)C%11=[N]3C(=CC%12=[N]4C(=C(C)C5C(CCC(N)=O)C6(CC(N)=O)C)C(CC(N)=O)(C)C%12CCC(N)=O)C(C)(C)C%11CCC(N)=O.[OH-]

Canonical SMILES

[OH-].O=C(N)CCC1C=2C=C3[N]4=C(C(=C5[N-]6C7C(CC(=O)N)C5(C)CCC(=O)NCC(OP(=O)([O-])OC8C(OC(N9C=[N](C=%10C=C(C(=CC%109)C)C)[Co+3]%1146([OH2])[N]2C(=C(C%12=[N]%11C7(C)C(C)(CC(=O)N)C%12CCC(=O)N)C)C1(C)CC(=O)N)C8O)CO)C)C)C(CCC(=O)N)C3(C)C

Other Names for this Substance

  • Cobinamide, Co-aqua-, dihydrogen phosphate (ester), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3), ion(1+), hydroxide (1:1)
  • Cobinamide, dihydroxide, monohydrate, dihydrogen phosphate (ester), mono(inner salt), 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole
  • Cobinamide, hydroxide, monohydrate, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
  • Cobinamide, Co-aqua-, dihydrogen phosphate (ester), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3), ion(1+), hydroxide
  • Aquocobalamin

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Deleted or Replaced CAS Registry Numbers

16519-93-0, 51187-32-7, 57139-04-5

CAS INSIGHTSTM
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