chempirical

Hydroxocobalamin hydrochloride

C62H90ClCoN13O15PCAS 58288-50-91382.83 g/mol

Open in Covalent MOL file
NNNHNOHNOPOOHOHOON+HNOHNHO−NH2OHNO−NH2ONHO−NHO−HClH2OCo3+
AlcoholAlkeneEtherIminePhosphateSecondary amine

Properties

Molecular formula
C62H90ClCoN13O15P
Molar mass
1382.83 g/mol
Exact mass
1381.5437 Da
logP
4.53Crippen estimate
Polar surface area
514.1 Ų
H-bond donors / acceptors
14 / 21
Rotatable bonds
26

Identifiers

CAS number
58288-50-9
SMILES
CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)OC1C(CO)OC([n+]6c[nH]c7cc(C)c(C)cc76)C1O)C5CC(=N)[O-])C(C)(CC(=N)O)C4CCC(=N)[O-])C(C)(CC(=N)O)C3CCC(=N)[O-])C(C)(C)C2CCC(=N)[O-].Cl.O.[Co+3]
InChIKey
KEHNCSYXYMMUCO-UHFFFAOYSA-K
InChI
InChI=1S/C62H90N13O14P.ClH.Co.H2O/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);1H;;1H2/q;;+3;/p-3

Weigh it out

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

Names and synonyms

3 names
  • Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3), hydrochloride (1:?)
  • Cobinamide, dihydroxide, dihydrogen phosphate (ester), mono(inner salt), 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole, hydrochloride
  • Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3), hydrochloride

Work with Hydroxocobalamin hydrochloride

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

Hydroxocobalamin13422-51-098 % similar Acetatocobalamin22465-48-192 % similar Methylcobalamin13422-55-491 % similar Extrinsic factor68-19-990 % similar Coenzyme B1213870-90-178 % similar

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

Elsewhere

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