cobaltous;3-[(1S,2R,3R,4Z,7R,8R,9Z,13S,14Z,18S)-17-[3-[[(2S)-2-[[(2S,3R,4S,5R)-5-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxypropyl]amino]-3-oxo-propyl]-2,7,18-tris(2-hydroxy-2-imino-ethyl)-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;formonitrile

More details:

• Systematic name

  cobaltous;3-[(1S,2R,3R,4Z,7R,8R,9Z,13S,14Z,18S)-17-[3-[[(2S)-2-[[(2S,3R,4S,5R)-5-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxypropyl]amino]-3-oxo-propyl]-2,7,18-tris(2-hydroxy-2-imino-ethyl)-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;formonitrile

• SMILES

  [Co++].[C]#N.[H][C@@](C)(CN=C(O)CCC1(C)C2=NC([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O [Co+2].CC1(C)[C@H](CCC(=N)[O-])C2N=C1C=C1N=C(C(C)=C3N[C@](C)(C4N=C(C=2C)C(C)(CCC(=O)NC[C@H](C)OP(O)(=O)O[C@H]2[C@H](CO)O[C@H]([C@H]2O)[N+]2=CNC5C=C(C)C(C)=CC2=5)[C@@H]4CC(=N)O)[C@](C)(CC(=N)O)[C@H]3CCC(=N)[O-])[C@](C)(CC(=N)O)[C@H]1CCC(=N)[O-].C#N |c:13,18,t:26|

• 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+;;/m0../s1

• Std. InChIKey

  LPUQCFRKECUGKA-ACJRPLHOSA-L

• Cite this record

  CSID:75319905, http://www.chemspider.com/Chemical-Structure.75319905.html (accessed 01:49, Apr 24, 2024)