Esomeprazole magnesium trihydrate

C₃₄H₄₂MgN₆O₉S₂CAS 217087-09-7767.17 g/mol

Open in Covalent MOL file

Ether Sulfoxide

Properties

Molecular formula: C₃₄H₄₂MgN₆O₉S₂
Molar mass: 767.17 g/mol
Exact mass: 766.2305 Da
logP: 2.20Crippen estimate
Polar surface area: 245.3 Å²
H-bond donors / acceptors: 0 / 10
Rotatable bonds: 10
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed98.9% of notifiers
H317 May cause an allergic skin reaction56.8% of notifiers
H319 Causes serious eye irritation50% of notifiers
H411 Toxic to aquatic life with long lasting effects54.5% of notifiers

Aggregated from 88 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

217087-09-7

SMILES

CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.O.O.[Mg+2]

InChIKey

VEVZQDGATGBLIC-OXLUMUBXSA-N

InChI

InChI=1S/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m00..../s1

Weigh it out

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

Work with Esomeprazole magnesium trihydrate

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.

Omeprazole magnesium95382-33-5Anhydrous, stereo not defined Esomeprazole sodium161796-78-7Salt Omeprazole sodium95510-70-6Salt, stereo not defined

Similar compounds

Esomeprazole magnesium161973-10-082 % similar (-)-Omeprazole119141-88-757 % similar (+)-Omeprazole119141-89-857 % similar Omeprazole73590-58-657 % similar Tenatoprazole113712-98-448 % similar (S)-4-Desmethoxy-4-chloro omeprazole863029-89-445 % similar Omeprazole sulfide73590-85-945 % similar Omeprazole sulfone88546-55-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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