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Substance Name: 2-Methylsulfonyladenylcobamide
RN: 107672-06-0
InChIKey: FQZYBKYVJPBCAD-UHFFFAOYSA-L

Note

  • From sewage sludge.

Molecular Formula

  • C60-H85-Co-N17-O15-P-S

Molecular Weight

  • 1422.41
 
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Names and Synonyms

Name of Substance

  • 2-Methylsulfonyladenylcobamide

Synonym

  • Vitamin B 12 factor V

Systematic Names

  • Cobamide, cyanide hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 2-(methylsulfonyl)-7-alpha-D-ribofuranosyl-7H-purin-6-amine
  • Cobinamide, Co-(cyano-kappaC)-, dihydrogen phosphate (ester), inner salt, 3'-ester with (2-(methylsulfonyl)-7-alpha-D-ribofuranosyl-7H-purin-6-amine-kappaN9)

Registry Numbers

CAS Registry Number

  • 107672-06-0

System Generated Number

  • 0107672060

Structure Descriptors

InChI

1S/C59H87N16O16PS.CN.Co/c1-26(90-92(85,86)91-47-34(24-76)89-53(46(47)84)75-25-68-52-45(75)51(66)72-54(73-52)93(10,87)88)23-67-42(83)17-18-56(6)32(19-39(63)80)50-59(9)58(8,22-41(65)82)31(13-16-38(62)79)44(74-59)28(3)49-57(7,21-40(64)81)29(11-14-36(60)77)33(69-49)20-35-55(4,5)30(12-15-37(61)78)43(70-35)27(2)48(56)71-50;1-2;/h20,25-26,29-32,34,46-47,50,53,76,84H,11-19,21-24H2,1-10H3,(H17,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2

InChIKey

FQZYBKYVJPBCAD-UHFFFAOYSA-L

Smiles

C([C@@H]1C2=N[C@@]([C@@]1(C)CC(N)=O)(C)[C@@H]1[N-]C([C@@]([C@@H]1CC(N)=O)(CCC(NC[C@@H](C)OP(O[C@@H]1[C@@H](O[C@@H]([C@@H]1O)n1c3c(nc1)nc(nc3N)S(C)(=O)=O)CO)([O-])=O)=O)C)=C(C=1[C@@H](C(C(=CC3=NC([C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)=C2C)N1)(C)C)CCC(N)=O)C)CC(=O)N.[Co+3].[C-]#N