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Substance Name: 4-Cresolylcobamide
RN: 119637-75-1
InChIKey: ZFWXJHJHLMIQPY-UHFFFAOYSA-L

Molecular Formula

  • C62-H86-Co-N13-O15-P

Molecular Weight

  • 1343.3444
 
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Names and Synonyms

Name of Substance

  • 4-Cresolylcobamide

Synonym

  • p-Cscb

Systematic Name

  • Cobinamide, dicyanide, dihydrogen phosphate (ester), inner salt, 3-ester with 4-methylphenyl alpha-D-ribofuranoside, ion(1-)

Registry Numbers

CAS Registry Number

  • 119637-75-1

System Generated Number

  • 0119637751

Structure Descriptors

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

Smiles

Cc1ccc(cc1)OC2C(C(C(O2)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\3(C(C4C5C(C(C(=N5)/C(=C\6/C(C(C(=N6)/C=C\7/C(C(C(=N7)/C(=C3\[N-]4)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CCC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)CC(=O)N)C)O.[C-]#N.[C-]#N.[Co+3]