Adeninylethylcobalamin
[CAS# 59209-78-8]

Identification

• Name: Adeninylethylcobalamin
• Synonyms: 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
• Molecular Formula: C₆₉H₉₆CoN₁₈O₁₄P
• Molecular Weight: 1491.54
• CAS Registry Number: 59209-78-8
• SMILES: [Co+3].N1=C7C(C(C1(C2N=C(C(C2CC(=O)N)(CCC(=O)NCC(O[P](OC3C(O)C(OC3CO)[N]5C4=CC(=C(C=C4N=C5)C)C)([O-])=O)C)C)C(=C6N=C(C(C6CCC(=O)N)(C)C)C=C8[N-]C(=C7C)C(C8CCC(=O)N)(CC(=O)N)C)C)C)(CC(=O)N)C)CCC(=O)N.[CH2-]C[N]9C%10=C(N=C9)C(=NC=N%10)N
• 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