1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate

2.1.2 InChI

InChI=1S/C6H17NO7P2.Na/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14;/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1

2.1.3 InChI Key

MHYULJPRWPTMTD-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C(CCC(O)(P(=O)(O)O)P(=O)(O)[O-])CCN.[Na+]

2.2 Other Identifiers

2.2.1 UNII

H6JVB49Q0F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Neridronate Sodium

2. Neridronate Sodium Salt

3. 80729-79-9

4. Neridronate Monosodium

5. H6jvb49q0f

6. Neridronate, Sodium Salt

7. (6-amino-1-hydroxyhexylidene)bisphosphonic Acid, Sodium Salt

8. Sodium;(6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate

9. Sodium Hydrogen (6-amino-1-hydroxy-1-phosphonohexyl)phosphonate

10. Unii-h6jvb49q0f

11. Schembl328774

12. Neridronate Sodium [mart.]

13. Neridronate Sodium [who-dd]

14. Neridronic Acid Monosodium Salt

15. Ft-0672683

16. Neridronic Acid Monosodium Salt [mi]

17. Q27279709

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₆NNaO₇P₂
Molecular Weight	299.13 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	299.02997013 g/mol
Monoisotopic Mass	299.02997013 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Neridronate Sodium