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Details

Stereochemistry EPIMERIC
Molecular Formula C63H90N13O14P.CN.Co
Molecular Weight 1369.3918
Optical Activity UNSPECIFIED
Additional Stereochemistry Yes
Defined Stereocenters 13 / 14
E/Z Centers 0
Charge 0
Stereo Comments Octahedral

SHOW SMILES / InChI
Structure of 50-Methylcyanocobalamin

SMILES

[Co+3].[C-]#N.CNC(=O)CC[C@@H]1C2=NC(=CC3=NC(=C(C)C4=N[C@@](C)(C5[N-]C(=C2C)[C@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]6[C@@H](CO)O[C@@H]([C@@H]6O)N7C=NC8=C7C=C(C)C(C)=C8)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C1(C)C

InChI

InChIKey=ATKWGSJDFZSSHJ-FUAOOCJOSA-L
InChI=1S/C63H92N13O14P.CN.Co/c1-30-21-40-41(22-31(30)2)76(29-71-40)58-53(85)54(42(28-77)88-58)90-91(86,87)89-32(3)27-70-50(84)19-20-60(8)38(23-46(66)80)57-63(11)62(10,26-48(68)82)37(14-17-45(65)79)52(75-63)34(5)56-61(9,25-47(67)81)35(13-16-44(64)78)39(72-56)24-43-59(6,7)36(15-18-49(83)69-12)51(73-43)33(4)55(60)74-57;1-2;/h21-22,24,29,32,35-38,42,53-54,57-58,77,85H,13-20,23,25-28H2,1-12H3,(H14,64,65,66,67,68,69,70,72,73,74,75,78,79,80,81,82,83,84,86,87);;/q;-1;+3/p-2/t32-,35-,36-,37-,38+,42-,53-,54-,57?,58+,60-,61+,62+,63+;;/m1../s1

HIDE SMILES / InChI

Approval Year

Name Type Language
50-Methylcyanocobalamin
Common Name English
Cobinamide, Co-(cyano-κC)-N<SUP>e</SUP>-methyl-, dihydrogen phosphate (ester), inner salt, 3′ ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN<SUP>3</SUP>)
Systematic Name English
Cyanocobalamin-e-methylamide
Common Name English
CYANOCOBALAMIN IMPURITY G [EP IMPURITY]
Common Name English
Cobinamide, N<SUP>e</SUP>-methyl-, cyanide, dihydrogen phosphate (ester), inner salt, 3′ ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
Systematic Name English
Code System Code Type Description
CAS
15130-04-8
Created by admin on Sat Dec 16 19:48:00 GMT 2023 , Edited by admin on Sat Dec 16 19:48:00 GMT 2023
PRIMARY
FDA UNII
NQ8RK5PLX8
Created by admin on Sat Dec 16 19:48:00 GMT 2023 , Edited by admin on Sat Dec 16 19:48:00 GMT 2023
PRIMARY
PUBCHEM
168429517
Created by admin on Sat Dec 16 19:48:00 GMT 2023 , Edited by admin on Sat Dec 16 19:48:00 GMT 2023
PRIMARY