chempirical

Methylcobalamin

C63H91CoN13O14PCAS 13422-55-41344.40 g/mol

Open in Covalent MOL file
NNNHNOHNOPOOHOOHN+HNOOHNH2ONH2OHNO−NH2ONHO−NHO−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

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

Weigh it out

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

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

Similar compounds

Extrinsic factor68-19-994 % similar Hydroxocobalamin13422-51-093 % similar Acetatocobalamin22465-48-191 % similar Hydroxocobalamin hydrochloride58288-50-991 % similar Coenzyme B1213870-90-181 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook