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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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1 USDMF

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Chemistry

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Also known as: Xyt9960zbm, 35984-19-1, D-gluconic acid, tin(2+) salt (2:1), Unii-xyt9960zbm, Schembl118184, Schembl118185

Molecular Formula

C₁₂H₂₂O₁₄Sn

Molecular Weight

509.00 g/mol

InChI Key

CKUJRAYMVVJDMG-IYEMJOQQSA-L

FDA UNII

XYT9960ZBM

1 2D Structure

Stannous Gluconate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;tin(2+)

2.1.2 InChI

InChI=1S/2C6H12O7.Sn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1

2.1.3 InChI Key

CKUJRAYMVVJDMG-IYEMJOQQSA-L

2.1.4 Canonical SMILES

C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Sn+2]

2.1.5 Isomeric SMILES

C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Sn+2]

2.2 Other Identifiers

2.2.1 UNII

XYT9960ZBM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Xyt9960zbm

2. 35984-19-1

3. D-gluconic Acid, Tin(2+) Salt (2:1)

4. Unii-xyt9960zbm

5. Schembl118184

6. Schembl118185

7. D-gluconic Acid, Tin(2+) Salt

8. Bis(d-gluconic Acid) Tin(ii) Salt

9. Q27294062

10. (2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoate;tin(2+)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₁₄Sn
Molecular Weight	509.00 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	510.003158 g/mol
Monoisotopic Mass	510.003158 g/mol
Topological Polar Surface Area	283 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	165
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3