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Zoledronic acid monohydrate

CAT: 0024-sc-202859BSize: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-202859BSize:1 g
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CAS Number
165800-06-6

Chemical Information

Zoledronic acid monohydrate

See also: Zoledronic Acid (annotation moved to).

CAS Number165800-06-6
PubChem CID121586
IUPAC Name(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;hydrate
Molecular FormulaC5H12N2O8P2
Molecular Weight290.11
Topological Polar Surface Area154
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity327
SMILES
C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O.O
InChI
InChI=1S/C5H10N2O7P2.H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);1H2
InChIKey
FUXFIVRTGHOMSO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Zoledronic acid monohydrate
CAS: 165800-06-6
CID: 121586
Formula: C5H12N2O8P2
MW: 290.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.11
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass290.00688934
Monoisotopic Mass290.00688934
Topological Polar Surface Area154 Ų
Heavy Atom Count17
Formal Charge0
Complexity327
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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