1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;hydroxy-[1-hydroxy-1-[hydroxy(oxido)phosphoryl]-2-imidazol-1-ylethyl]phosphinate

2.1.2 InChI

InChI=1S/C5H10N2O7P2.2Na/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);;/q;2*+1/p-2

2.1.3 InChI Key

OPQQEYHAVUNQNA-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]

2.2 Other Identifiers

2.2.1 UNII

5CSV5K1879

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Zoledronic Acid Disodium

2. Zoledronate Disodium Anhydrous

3. 165800-07-7

4. 5csv5k1879

5. 131654-46-1

6. Unii-5csv5k1879

7. Dtxsid80157167

8. Akos015969312

9. J-010228

10. Q27261841

11. Phosphonic Acid, (1-hydroxy-2-(1h-imidazol-1-yl)ethylidene)bis-, Disodium Salt

12. Phosphonic Acid, P,p'-(1-hydroxy-2-(1h-imidazol-1-yl)ethylidene)bis-, Sodium Salt (1:2)

2.4 Create Date

2006-03-21

3 Chemical and Physical Properties

Molecular Formula	C₅H₈N₂Na₂O₇P₂
Molecular Weight	316.05 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	315.96021316 g/mol
Monoisotopic Mass	315.96021316 g/mol
Topological Polar Surface Area	159 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Zoledronate Disodium