UNII-I670EI8M2N

Synopsis, Chemistry

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Also known as: Tasto, 13755-41-4, I670ei8m2n, Tris(hydroxymethyl)aminomethanegluconate dihydroxyaluminate, Aluminum;2-amino-2-(hydroxymethyl)propane-1,3-diol;(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoate;dihydroxide, Unii-i670ei8m2n

Molecular Formula

C₁₀H₂₄AlNO₁₂

Molecular Weight

377.28 g/mol

InChI Key

GJJYZOBRHIMORS-GQOAHPRESA-K

FDA UNII

I670EI8M2N

1 2D Structure

UNII-I670EI8M2N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

aluminum;2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;dihydroxide

2.1.2 InChI

InChI=1S/C6H12O7.C4H11NO3.Al.2H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;5-4(1-6,2-7)3-8;;;/h2-5,7-11H,1H2,(H,12,13);6-8H,1-3,5H2;;2*1H2/q;;+3;;/p-3/t2-,3-,4+,5-;;;;/m1..../s1

2.1.3 InChI Key

GJJYZOBRHIMORS-GQOAHPRESA-K

2.1.4 Canonical SMILES

C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(CO)(CO)N)O.[OH-].[OH-].[Al+3]

2.1.5 Isomeric SMILES

C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C(C(CO)(CO)N)O.[OH-].[OH-].[Al+3]

2.2 Other Identifiers

2.2.1 UNII

I670EI8M2N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tasto

2. Trometamolgluconate Aluminum

2.3.2 Depositor-Supplied Synonyms

1. Tasto

2. 13755-41-4

3. I670ei8m2n

4. Tris(hydroxymethyl)aminomethanegluconate Dihydroxyaluminate

5. Aluminum;2-amino-2-(hydroxymethyl)propane-1,3-diol;(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoate;dihydroxide

6. Unii-i670ei8m2n

7. Aloglutamol [who-dd]

8. Dtxsid601027584

9. Q4734171

10. Dihydroxyaluminum Gluconate, Tris(hydroxymethyl)aminomethane (1:1)

2.4 Create Date

2014-03-02

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₂₄AlNO₁₂
Molecular Weight	377.28 g/mol
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	7
Exact Mass	377.1113886 g/mol
Monoisotopic Mass	377.1113886 g/mol
Topological Polar Surface Area	230 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	219
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5