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CAS 106881-35-0
PharmaCompass
CAS 106881-35-0
Also known as: 106881-35-0, 2,3:4,5-di-o-isopropylidene-b-d-fructopyranose azide sulphate, (1r,2s,6s,9r)-6-{[(azidosulfonyl)oxy]methyl}-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0(2),?]dodecane, Topiramate impurity 1, Dtxsid50549419, Zinc28001601
Molecular Formula
C12H19N3O8S
Molecular Weight
365.357  g/mol
InChI Key
ULLWHTAOFMDWSA-XBWDGYHZSA-N

1 2D Structure

CAS 106881-35-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydrodi[1,3]dioxolo[4,5-a:5',3'-d]pyran-3a-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. 2,3:4,5-di-o-isopropylidene-b-d-fructopyranose Azide Sulphate

3. (1r,2s,6s,9r)-6-{[(azidosulfonyl)oxy]methyl}-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0(2),?]dodecane

4. Topiramate Impurity 1

5. Dtxsid50549419

6. Zinc28001601

7. Bg01653622

8. W-200758

9. 2,3:4,5-bis-o-(1-methylethylidene)-

10. A-d-fructopyranose Azidosulfate

11. [(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 Weight 365.357 g/mol
Molecular Formula C12H19N3O8S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass365.089 g/mol
Monoisotopic Mass365.089 g/mol
Topological Polar Surface Area112 A^2
Heavy Atom Count24
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count1
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