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Molecular Structure of Zoledronate disodium tetrahydrate (CAS NO.165800-07-7):
IUPAC Name: Disodium hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]-2-imidazol-1-ylethyl]phosphinate tetrahydrate
Molecular Formula: C5H8N2Na2O7P2.4(H2O)
Molecular Weight: 388.11
H-Bond Donor: 7
H-Bond Acceptor: 12
Rotatable Bond Count: 4
Exact Mass: 388.002472
MonoIsotopic Mass: 388.002472
Topological Polar Surface Area: 163
Heavy Atom Count: 22
Complexity: 322
Melting Point: 305-307 °C
Density: 2.13g/cm3
Boiling Point: 764 °Cat760mmHg
Flash Point: 415.8 °C
Appearance: White Crystalline Powder
Classification Code: Bone resorption inhibitor; Osteoporosis therapy adjunct
Product Categories: Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals
Canonical SMILES: C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].O.O.O.O.[Na+].[Na+]
InChI: InChI=1S/C5H10N2O7P2.2Na.4H2O/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);;;4*1H2/q;2*+1;;;;/p-2
InChIKey: IEJZOPBVBXAOBH-UHFFFAOYSA-L
Zoledronate disodium tetrahydrate (CAS NO.165800-07-7) is used as a biphosphonate bone resorption inhibitor.
Zoledronate disodium tetrahydrate (CAS NO.165800-07-7), its Synonyms are Disodium dihydrogen (1-hydroxy-2-imidazol-1-ylethylidene)diphosphonate, tetrahydrate ; Phosphonic acid, (1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bis-, disodium salt tetrahydrate ; Zoledronate disodium ; (1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid disodium salt tetrahydrate .