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CAS 106881-35-0

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CHEMISTRY

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Also known as: 106881-35-0, Topiramate azidosulfate, Topiramate impurity 1, Dtxsid50549419, 2,3:4,5-di-o-isopropylidene-b-d-fructopyranose azide sulphate, Zinc28001601

Molecular Formula

C₁₂H₁₉N₃O₈S

Molecular Weight

365.36 g/mol

InChI Key

ULLWHTAOFMDWSA-XBWDGYHZSA-N

CAS 106881-35-0

1 2D Structure

CAS 106881-35-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diazosulfamate

2.1.2 InChI

InChI=1S/C12H19N3O8S/c1-10(2)20-7-5-18-12(6-19-24(16,17)15-14-13)9(8(7)21-10)22-11(3,4)23-12/h7-9H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1

2.1.3 InChI Key

ULLWHTAOFMDWSA-XBWDGYHZSA-N

2.1.4 Canonical SMILES

CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N=[N+]=[N-])C

2.1.5 Isomeric SMILES

CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N=[N+]=[N-])C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 106881-35-0

2. Topiramate Azidosulfate

3. Topiramate Impurity 1

4. Dtxsid50549419

5. 2,3:4,5-di-o-isopropylidene-b-d-fructopyranose Azide Sulphate

6. Zinc28001601

7. W-200758

8. [(3as,5ar,8ar,8bs)-2,2,7,7-tetramethyltetrahydro-2h,3ah,7h-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl Sulfurazidate (non-preferred Name)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉N₃O₈S
Molecular Weight	365.36 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	365.08928575 g/mol
Monoisotopic Mass	365.08928575 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	668
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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