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Molecule

Methylcobalamin

CAS: 13422-55-4 · C63H91CoN13O14P

2D Structure

3D Structure

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Basic Information

CAS Registry Number
13422-55-4
Molecular Formula
C63H91CoN13O14P
Molecular Mass
1344.40 g/mol

Identifiers

CAS Registry Number

13422-55-4

SMILES

CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1C(O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[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-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH3-].[Co+3]

InChI Key

ZFLASALABLFSNM-FGIXMQGJSA-L

InChI

InChI=1S/C62H90N13O14P.CH3.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;;/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);1H3;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56+,57+,59-,60+,61+,62+;;/m1../s1

Names and Synonyms

  • Methylcobalamin Synonym
  • Cobinamide, Co-methyl-, dihydrogen phosphate (ester), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3) Synonym
  • Cobinamide, Co-methyl deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole Synonym
  • Cobinamide, Co-methyl deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole Synonym
  • Cobalamin, Co-methyl- Synonym
  • Methyl-B12 Synonym
  • Co-Methylcobalamin Synonym
  • Methyl vitamin B12 Synonym
  • Methyl-5,6-dimethylbenzimidazolylcobalamin Synonym
  • Mecobalamin Synonym
  • Methyl cobalamine Synonym
  • Methylcobalamin Synonym
  • Methycobal Synonym
  • Methylcob(III)alamin Synonym
  • MeCbl Synonym
  • Hitocobamin M Synonym
  • Algobaz Synonym
  • Methylcobaz Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1344.40 g/mol CAS Common Chemistry
1344.4049999999997 g/mol RDKit
1344.405 g/mol RDKit
1350.453 g/mol chempirical lib
Canonical SMILES O=C(N)CCC1C=2C=C3[N]4=C(C(=C5[N-]6C7C(CC(=O)N)C5(C)CCC(=O)NCC(OP(=O)([O-])OC8C(O)C(OC8CO)N9C=[N](C=%10C=C(C(=CC%109)C)C)[Co+3]4%116([N]2C(=C(C%12=[N]%11C7(C)C(C)(CC(=O)N)C%12CCC(=O)N)C)C1(C)CC(=O)N)[CH3-])C)C)C(CCC(=O)N)C3(C)C CAS Common Chemistry
InChI InChI=1S/C62H90N13O14P.CH3.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;;/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);1H3;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56+,57+,59-,60+,61+,62+;;/m1../s1 CAS Common Chemistry
InChI Key InChIKey=ZFLASALABLFSNM-FGIXMQGJSA-L CAS Common Chemistry
Name Methylcobalamin CAS Common Chemistry
Heavy Atom Count 92 RDKit
Hydrogen Bond Acceptors 20 RDKit
Hydrogen Bond Donors 15 RDKit
Rotatable Bonds 26 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 479.7900000000001 Ų RDKit
479.79 Ų RDKit
LogP 6.5771500000000085 RDKit
6.5772 RDKit
Molar Refractivity 339.77270000000055 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.619 RDKit
0.65 chempirical lib
Exact Mass 1343.5878012219996 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1344.40 g/mol. Edit any field — others recompute live.

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