Triredisol
[CAS# 76773-81-4]

Identification

• Name: Triredisol
• Synonyms: Vitamin B12, Mixt. With 3-((4-Amino-2-Methyl-5-Pyrimidinyl)Methyl)-5-(2-Hydroxyethyl)-4-Methylthiazolium Chloride And 5-Hydroxy-6-Methyl-3,4-Pyridinedimethanol; Triredisol
• Molecular Formula: C₈₃H₁₁₆ClCoN₁₉O₁₈PS
• Molecular Weight: 1825.37
• CAS Registry Number: 76773-81-4
• SMILES: [Co+3].N1=C2C(C(C1(C5[N-]C(=C(C4=NC(=CC3=NC(=C2C)C(C3CCC(=O)N)(CC(=O)N)C)C(C4CCC(=O)N)(C)C)C)C(C5CC(=O)N)(CCC(=O)NCC(O[P](OC6C(O)C(OC6CO)[N]7C8=C(N=C7)C=C(C(=C8)C)C)([O-])=O)C)C)C)(CC(=O)N)C)CCC(=O)N.N9=C(C(=C(C(=C9)CO)CO)O)C.N#[C-].C([N+]%10=CSC(=C%10C)CCO)C%11=CN=C(N=C%11N)C.[Cl-]
• InChI: 1S/C62H90N13O14P.C12H17N4OS.C8H11NO3.CN.ClH.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;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-5-8(12)7(4-11)6(3-10)2-9-5;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);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2,10-12H,3-4H2,1H3;;1H;/q;+1;;-1;;+3/p-3
• InChIKey: SSACIBATDRWBKH-UHFFFAOYSA-K