chempirical

Coenzyme B12

C72H100CoN18O17PCAS 13870-90-11579.61 g/mol

Open in Covalent MOL file
NNNHNOHNOPOOHOOHN+HNOOHNH2ONH2OHNO−NH2ONHO−NHO−H2C−ONNNH2NNOHHOCo3+
AlcoholPhosphatePrimary AmineSecondary Amine

Properties

Molecular formula
C72H100CoN18O17P
Molar mass
1579.61 g/mol
Exact mass
1578.6583 Da
logP
4.99Crippen estimate
Polar surface area
599.1 Ų
H-bond donors / acceptors
18 / 27
Rotatable bonds
27

Identifiers

CAS 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]
InChIKey
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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

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

Work with Coenzyme B12

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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