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Substance Name: Descobalt cobalamin
RN: 41632-95-5
UNII: 4071IF7E93
InChIKey: XIMXJQOPHNZJDD-MEWWDOPBSA-N

Molecular Formula

  • C62-H90-N13-O14-P

Molecular Weight

  • 1272.444
 
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Names and Synonyms

Name of Substance

  • Descobalt cobalamin

Synonyms

  • Descobalt cobalamin
  • Hydrogenobinamide, dihydrogen phosphate (ester), 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole
  • UNII-4071IF7E93

Registry Numbers

CAS Registry Number

  • 41632-95-5

FDA UNII

  • 4071IF7E93

System Generated Number

  • 0041632955

Structure Descriptors

InChI

1S/C62H90N13O14P/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/h20-21,23,28,31,34-37,41,52-53,56-57,73,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b42-23-,54-32-,55-33-/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59+,60-,61-,62-/m0/s1

InChIKey

XIMXJQOPHNZJDD-MEWWDOPBSA-N

Smiles

Cc1cc2c(cc1C)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]([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\N5)/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