cobaltous;formonitrile;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-17-[3-[2-[[(2R,3S,4R,5S)-5-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxypropylamino]-3-oxo-propyl]-3,13-bis(3-imino-3-oxido-propyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,21-hexahydrocorrin-8-yl]propanimidate

More details:

• Systematic name

  cobaltous;formonitrile;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-17-[3-[2-[[(2R,3S,4R,5S)-5-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxypropylamino]-3-oxo-propyl]-3,13-bis(3-imino-3-oxido-propyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,21-hexahydrocorrin-8-yl]propanimidate

• SMILES

  Cc1cc2c(cc1C)[n+](c[nH]2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](/C(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=N)[O-])/[C@H]([C@]7(C)CC(=O)N)CCC(=N)[O-])\C)/N6)CCC(=N)[O-])(C)CC(=O)N)C)CC(=O)N)C)O.C#N.[Co+2]

• Std. InChi

  InChI=1S/C62H90N13O14P.CHN.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;1-2;/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);1H;/q;;+2/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

• Std. InChIKey

  LPUQCFRKECUGKA-WYVZQNDMSA-L

• Cite this record

  CSID:60599382, http://www.chemspider.com/Chemical-Structure.60599382.html (accessed 13:20, Apr 26, 2024)