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Fosfomycin calcium monohydrate

CAT: 0926-BBA46967Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-BBA46967Size:100 mg
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CAS Number
26469-67-0
Smiles
C1=CC=C (C=C1) OC (=O) C2=CC=C (S2) Cl
Molecular Formula
C3H7CaO5P
Molecular Weight
194.14 g/mol
Controlled
No

Chemical Information

Fosfomycin calcium hydrate
CAS Number26469-67-0
PubChem CID11954232
IUPAC Namecalcium;[(2R,3S)-3-methyloxiran-2-yl]-dioxido-oxo-lambda5-phosphane;hydrate
Molecular FormulaC3H7CaO5P
Molecular Weight194.14
Topological Polar Surface Area76.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity127
SMILES
C[C@H]1[C@H](O1)P(=O)([O-])[O-].O.[Ca+2]
InChI
InChI=1S/C3H7O4P.Ca.H2O/c1-2-3(7-2)8(4,5)6;;/h2-3H,1H3,(H2,4,5,6);;1H2/q;+2;/p-2/t2-,3+;;/m0../s1
InChIKey
MSHCINMVQZDXTG-JSTPYPERSA-L
Chemical Structure
2D Structure
2D structure of Fosfomycin calcium hydrate
CAS: 26469-67-0
CID: 11954232
Formula: C3H7CaO5P
MW: 194.14
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight194.14
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass193.9657012
Monoisotopic Mass193.9657012
Topological Polar Surface Area76.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity127
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes