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Distrontium Renelate Octahydrate

Distrontium Renelate Octahydrate

Synopsis, Chemistry

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Also known as: Distrontium renelate octahydrate, 674773-15-0, 8pd4806e06, Strontium ranelate, 3-thiopheneacetic acid, 5-(bis(carboxymethyl)amino)-2-carboxy-4-cyano-, strontium salt (1:2), octahydrate, Unii-8pd4806e06

Molecular Formula

C₁₂H₂₂N₂O₁₆SSr₂

Molecular Weight

657.6 g/mol

InChI Key

ZHEZAQJNZMLYBA-UHFFFAOYSA-J

FDA UNII

8PD4806E06

1 2D Structure

Distrontium Renelate Octahydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C12H10N2O8S.8H2O.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);8*1H2;;/q;;;;;;;;;2*+2/p-4

2.1.3 InChI Key

ZHEZAQJNZMLYBA-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.O.[Sr+2].[Sr+2]

2.2 Other Identifiers

2.2.1 UNII

8PD4806E06

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(3-cyano-4-carboxymethyl-5-carboxy-2-thienyl)-3-azapentanedioic Distrontium Salt

2. Protelos

3. S 12911

4. S-12911

5. S12911

6. S12911-0

7. S12911-2

8. S12911-5

9. Strontium Ranelate

2.3.2 Depositor-Supplied Synonyms

1. Distrontium Renelate Octahydrate

2. 674773-15-0

3. 8pd4806e06

4. Strontium Ranelate

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

6. Unii-8pd4806e06

7. Dtxsid00217833

8. Q27270857

2.4 Create Date

2013-04-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂N₂O₁₆SSr₂
Molecular Weight	657.6 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	4
Exact Mass	657.8802283 g/mol
Monoisotopic Mass	657.8802283 g/mol
Topological Polar Surface Area	224 Å²
Heavy Atom Count	33
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	11

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Bone Density Conservation Agents

Agents that inhibit BONE RESORPTION and/or favor BONE MINERALIZATION and BONE REGENERATION. They are used to heal BONE FRACTURES and to treat METABOLIC BONE DISEASES such as OSTEOPOROSIS. (See all compounds classified as Bone Density Conservation Agents.)