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Substance Name: 2-Methyl-2-aminopropanol-B 12
RN: 13408-80-5
InChIKey: RFYWZRBPGVVPDI-UHFFFAOYSA-L

Molecular Weight

  • 1369.41
 
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Names and Synonyms

Name of Substance

  • 2-Methyl-2-aminopropanol-B 12

Systematic Name

  • Cobyrinamide, Nf-(2-hydroxy-1,1-dimethylethyl)-, cyanide hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole

Registry Numbers

CAS Registry Number

  • 13408-80-5

System Generated Number

  • 0013408805

Structure Descriptors

InChI

1S/C63H92N13O14P.CN.Co/c1-30-21-39-40(22-31(30)2)76(29-70-39)57-52(85)53(41(27-77)89-57)90-91(86,87)88-28-58(5,6)74-49(84)19-20-60(9)37(23-46(67)81)56-63(12)62(11,26-48(69)83)36(15-18-45(66)80)51(75-63)33(4)55-61(10,25-47(68)82)34(13-16-43(64)78)38(71-55)24-42-59(7,8)35(14-17-44(65)79)50(72-42)32(3)54(60)73-56;1-2;/h21-22,24,29,34-37,41,52-53,56-57,77,85H,13-20,23,25-28H2,1-12H3,(H15,64,65,66,67,68,69,71,72,73,74,75,78,79,80,81,82,83,84,86,87);;/q;-1;+3/p-2

InChIKey

RFYWZRBPGVVPDI-UHFFFAOYSA-L

Smiles

[C-]#N.[Co+3].C(C[C@@H]1[C@@](CC(N)=O)([C@@]2(N=C1C(=C1[C@@]([C@@H](C(=N1)C=C1N=C(C(=C3[C@@](CCC(NC(COP(O[C@@H]4[C@@H](O)[C@@H](O[C@@H]4CO)n4cnc5c4cc(c(c5)C)C)([O-])=O)(C)C)=O)([C@@H](CC(N)=O)[C@@H]2[N-]3)C)C)[C@@H](C1(C)C)CCC(N)=O)CCC(N)=O)(CC(N)=O)C)C)C)C)C(=O)N