Strontium Ranelate

Synopsis, Chemistry

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Also known as: 796104-87-5, 391rt5q293, Ncgc00181349-01, 3-thiopheneacetic acid, 5-(bis(carboxymethyl)amino)-2-carboxy-4-cyano-, strontium salt, hydrate (1:2:7), Distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate;heptahydrate, 135459-87-9

Molecular Formula

C₁₂H₂₀N₂O₁₅SSr₂

Molecular Weight

639.6 g/mol

InChI Key

BHMMKFQLHGVSRL-UHFFFAOYSA-J

FDA UNII

391RT5Q293

1 2D Structure

Strontium Ranelate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate;heptahydrate

2.1.2 InChI

InChI=1S/C12H10N2O8S.7H2O.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;;;;;;;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);7*1H2;;/q;;;;;;;;2*+2/p-4

2.1.3 InChI Key

BHMMKFQLHGVSRL-UHFFFAOYSA-J

2.1.4 Canonical SMILES

C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Sr+2].[Sr+2]

2.2 Other Identifiers

2.2.1 UNII

391RT5Q293

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 796104-87-5

2. 391rt5q293

3. Ncgc00181349-01

4. 3-thiopheneacetic Acid, 5-(bis(carboxymethyl)amino)-2-carboxy-4-cyano-, Strontium Salt, Hydrate (1:2:7)

5. Distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate;heptahydrate

6. 135459-87-9

7. Unii-391rt5q293

8. Dsstox_cid_26918

9. Dsstox_rid_82014

10. Dsstox_gsid_46918

11. Chembl3182450

12. Dtxsid7046918

13. Tox21_112807

14. Ac-748

15. Mfcd12031997

16. Akos015964936

17. Ncgc00181349-02

18. Cas-796104-87-5

19. Ft-0688439

20. Q27256841

2.4 Create Date

2008-08-12

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₀N₂O₁₅SSr₂
Molecular Weight	639.6 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	4
Exact Mass	639.8696636 g/mol
Monoisotopic Mass	639.8696636 g/mol
Topological Polar Surface Area	223 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	533
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	10