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Substance Name: Adeninylethylcobalamin
RN: 59209-78-8
InChIKey: YODAQHDYTWURMV-UHFFFAOYSA-L

Molecular Weight

  • 1491.54
 
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Names and Synonyms

Name of Substance

  • Adeninylethylcobalamin

Systematic Name

  • Cobinamide, Co-(2-(6-amino-9H-purin-9-yl)ethyl) deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole

Registry Numbers

CAS Registry Number

  • 59209-78-8

System Generated Number

  • 0059209788

Structure Descriptors

InChI

1S/C62H90N13O14P.C7H8N5.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;1-2-12-4-11-5-6(8)9-3-10-7(5)12;/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);3-4H,1-2H2,(H2,8,9,10);/q;-1;+3/p-2

InChIKey

YODAQHDYTWURMV-UHFFFAOYSA-L

Smiles

[Co+3].C(C[C@@H]1[C@@]([C@@]2(N=C1C(=C1[C@@]([C@@H](C(=N1)C=C1N=C(C(=C3[C@@]([C@@H](CC(N)=O)[C@@H]2[N-]3)(C)CCC(NC[C@@H](OP(O[C@@H]2[C@@H](O)[C@@H](n3c4c(nc3)cc(c(c4)C)C)O[C@@H]2CO)([O-])=O)C)=O)C)[C@@H](C1(C)C)CCC(=O)N)CCC(N)=O)(CC(N)=O)C)C)C)(C)CC(=O)N)C(N)=O.n1c2c(c(nc1)N)ncn2C[CH2-]