Methylcobalamin

C63H91CoN13O14PCAS 13422-55-41344.40 g/mol

Open in Covalent MOL file
NNNHNONHOPOOHOOHN+HNOHONH2ONH2ONHO−NH2ONHO−HNO−CH3−Co3+
AlcoholAlkeneEtherIminePhosphateSecondary amine

Properties

Molecular formula
C63H91CoN13O14P
Molar mass
1344.40 g/mol
Exact mass
1343.5878 Da
logP
6.58Crippen estimate
Polar surface area
479.8 Ų
H-bond donors / acceptors
15 / 20
Rotatable bonds
26
Stereocentres
R, S, R, R, S, S, R, R, S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS 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]
InChIKey
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

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Names and synonyms

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

Work with Methylcobalamin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Extrinsic factor68-19-9Salt, diastereomer Coenzyme B1213870-90-1Salt, diastereomer Hydroxocobalamin13422-51-0Salt, stereo not defined Dimethylzinc544-97-8Salt Dimethylmagnesium2999-74-8Salt Methyllithium917-54-4Salt Acetatocobalamin22465-48-1Salt, stereo not defined Hydroxocobalamin hydrochloride58288-50-9Salt, stereo not defined Trichlorotrimethyldialuminum12542-85-7Salt

Elsewhere

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