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Substance Name: 2',5'-Dideoxyadenosylcobalamin
RN: 14220-72-5
InChIKey: UHRJEDTUTVDGBK-UHFFFAOYSA-M

Molecular Formula

  • C72-H100-Co-N18-O16-P

Molecular Weight

  • 1564.6069
 
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Names and Synonyms

Name of Substance

  • 2',5'-Dideoxyadenosylcobalamin

Synonyms

  • Cobalamin, Co-(2',5'-dideoxy-5'-adenosyl)-
  • DDAdoCbl

Systematic Name

  • Cobinamide, Co-(2',5'-dideoxyadenosin-5'-yl)-, f-(dihydrogen phosphate), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3)

Registry Numbers

CAS Registry Number

  • 14220-72-5

System Generated Number

  • 0014220725

Structure Descriptors

InChI

1S/C62H90N13O14P.C10H12N5O2.Co/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;1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15;/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);3-7,16H,1-2H2,(H2,11,12,13);/q;;+1/p-1

InChIKey

UHRJEDTUTVDGBK-UHFFFAOYSA-M

Smiles

CC1CNC(=O)CCC2(C)C(CC(=O)N)C3N([Co](CC4OC(CC4O)n5cnc6c(N)ncnc56)[N]7=CN(C8OC(CO)C(OP(=O)(O)O1)C8O)c9cc(C)c(C)cc79)/C/2=C(/C)\C%10=N\C(=C/C%11=N\C(=C(\C)/C%12=NC3(C)C(C)(CC(=O)N)C%12CCC(=O)N)\C(C)(CC(=O)N)C%11CCC(=O)N)\C(C)(C)C%10CCC(=O)N