4-Cresolylcobamide
[CAS# 119637-75-1]

Identification

• Name: 4-Cresolylcobamide
• Synonyms: Cobinamide, Dicyanide, Dihydrogen Phosphate (Ester), Inner Salt, 3-Ester With 4-Methylphenyl Alpha-D-Ribofuranoside, Ion(1-); P-Cscb
• Molecular Formula: C₆₂H₈₆CoN₁₃O₁₅P
• Molecular Weight: 1343.35
• CAS Registry Number: 119637-75-1
• SMILES: [Co+3].N1=C2C(C(C1C5[N-]C(=C(C4=NC(=CC3=NC(=C2C)C(C3(C)C)CCC(=O)N)C(C4(CCC(=O)N)C)CCC(=O)N)C)C(C5(CC(=O)N)C)CCC(=O)N)CC(=O)N)(CCC(=O)NCC(O[P](OC6C(O)C(OC6CO)OC7=CC=C(C=C7)C)([O-])=O)C)C.N#[C-].[C-]#N
• InChI: 1S/C60H88N11O15P.2CN.Co/c1-29-10-12-33(13-11-29)83-56-51(80)52(39(28-72)84-56)86-87(81,82)85-30(2)27-67-47(79)21-23-59(8)37(24-45(65)77)50-55-60(9,26-46(66)78)36(16-19-43(63)75)49(70-55)32(4)53-58(7,22-20-44(64)76)34(14-17-41(61)73)38(68-53)25-40-57(5,6)35(15-18-42(62)74)48(69-40)31(3)54(59)71-50;2*1-2;/h10-13,25,30,34-37,39,50-52,55-56,72,80H,14-24,26-28H2,1-9H3,(H15,61,62,63,64,65,66,67,68,69,70,71,73,74,75,76,77,78,79,81,82);;;/q;2*-1;+3/p-2
• InChIKey: ZFWXJHJHLMIQPY-UHFFFAOYSA-L