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Molecule

Coenzyme B12

CAS: 13870-90-1 · C72H100CoN18O17P

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
13870-90-1
Molecular Formula
C72H100CoN18O17P
Molecular Mass
1579.61 g/mol

Identifiers

CAS Registry Number

13870-90-1

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-].[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co+3]

InChI Key

OAJLVMGLJZXSGX-RQKYJTTQSA-L

InChI

InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

Names and Synonyms

  • Coenzyme B12 Synonym
  • Dolonevran Synonym
  • Cobinamide, Co-(5′-deoxyadenosin-5′-yl)-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3) Synonym
  • Cobinamide, Co-(5′-deoxyadenosine-5′) deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole Synonym
  • Cobinamide, Co-(5′-deoxyadenosine-5′) deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole Synonym
  • Cobalamin, Co-(5′-deoxy-5′-adenosyl)- Synonym
  • Cobalamin coenzyme Synonym
  • Coenzyme B12 Synonym
  • DBC coenzyme Synonym
  • 5′-Deoxyadenosylcobalamin Synonym
  • 5′-Deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide Synonym
  • α-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme Synonym
  • Vitamin B12 coenzyme Synonym
  • Cobamide coenzyme, (5′-deoxy-5′-adenosyl)- Synonym
  • Dibencozide Synonym
  • Vitamin B12, Co-(5′-deoxy-5′-adenosyl) deriv. Synonym
  • 5′-Deoxyadenosyl vitamin B12 Synonym
  • (5′-Deoxy-5′-adenosyl)cobamide coenzyme Synonym
  • α-(5,6-Dimethylbenzimidazolyl)-Co-5′-deoxyadenosylcobamide Synonym
  • (5,6-dimethylbenzimidazolyl)cobamide coenzyme Synonym
  • Cobamide, Co-(5′-deoxy-5′-adenosyl)-α-(5,6-dimethyl-1H-benzimidazolyl)- Synonym
  • Cobamide coenzyme, (5,6-dimethyl-1H-benzimidazolyl)- Synonym
  • Cobamamide Synonym
  • 5,6-Dimethylbenzimidazolyl-Co-5′-deoxyadenosylcobamide Synonym
  • Adenosylcobalamin Synonym
  • 5′-Deoxy-5′-adenosylcobalamin Synonym
  • 5-Deoxyadenosylcobalamin Synonym
  • Deoxyadenosylcobalamin Synonym
  • Funacomide Synonym
  • Calomide Synonym
  • Actimide Synonym
  • Cobazymase Synonym
  • Betarin Synonym
  • Hi-Fresmin Synonym
  • DBC Synonym
  • Anabasi Synonym
  • Adenosyl B12 Synonym
  • Represil Synonym
  • Enzicoba Synonym
  • Dibenzcozamide Synonym
  • Dimebenzcozamide Synonym
  • LM 176 Synonym
  • Xobaline Synonym
  • Coenzile Synonym
  • Hycobal Synonym
  • Cobanzyme Synonym
  • Indusil Synonym
  • Cobalion Synonym
  • Sabalamin Synonym
  • Cobatlamin S Synonym
  • Heraclene Synonym
  • DBCC Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1579.61 g/mol CAS Common Chemistry
1579.6080000000004 g/mol RDKit
1579.608 g/mol RDKit
1586.664 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)[CH2-]C%13OC(N%14C=NC=%15C(=NC=NC%15%14)N)C(O)C%13O)C)C)C(CCC(=O)N)C3(C)C CAS Common Chemistry
InChI InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52?,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 CAS Common Chemistry
InChI Key InChIKey=OAJLVMGLJZXSGX-RQKYJTTQSA-L CAS Common Chemistry
Name Coenzyme B12 CAS Common Chemistry
Heavy Atom Count 109 RDKit
Hydrogen Bond Acceptors 28 RDKit
27 RDKit
Hydrogen Bond Donors 18 RDKit
Rotatable Bonds 27 RDKit
Aromatic Ring Count 4 RDKit
Topological Polar Surface Area 599.1000000000001 Ų RDKit
599.1 Ų RDKit
LogP 4.988650000000011 RDKit
4.9887 RDKit
Molar Refractivity 394.3747000000009 cm³/mol RDKit
Ring Count 11 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5972 RDKit
0.64 chempirical lib
Exact Mass 1578.6583403699992 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 = 1579.61 g/mol. Edit any field — others recompute live.

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