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106881-41-8 molecular structure
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[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate

ChemBase ID: 166315
Molecular Formular: C9H17NO8S
Molecular Mass: 299.29818
Monoisotopic Mass: 299.06748751
SMILES and InChIs

SMILES:
O1C[C@H]([C@H]([C@H]2[C@@]1(OC(O2)(C)C)COS(=O)(=O)N)O)O
Canonical SMILES:
O[C@@H]1CO[C@@]2([C@H]([C@@H]1O)OC(O2)(C)C)COS(=O)(=O)N
InChI:
InChI=1S/C9H17NO8S/c1-8(2)17-7-6(12)5(11)3-15-9(7,18-8)4-16-19(10,13)14/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9+/m1/s1
InChIKey:
CKFVNUZYZFRVCR-JAKMQLQISA-N

Cite this record

CBID:166315 http://www.chembase.cn/molecule-166315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
IUPAC Traditional name
[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
Synonyms
2,3-O-(1-Methylethylidene)-β-D-fructopyranose 1-Sulfamate
4,5-Desisopropylidene Topiramate
CAS Number
106881-41-8
PubChem SID
162260448
PubChem CID
10626041

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290175 external link Add to cart
PubChem 10626041 external link
Data Source Data ID Price
TRC
D290175 external link Add to cart Please log in.
Data Source Data ID
PubChem 10626041 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.079004  H Acceptors
H Donor LogD (pH = 5.5) -1.5754659 
LogD (pH = 7.4) -1.5755457  Log P -1.5754648 
Molar Refractivity 60.095 cm3 Polarizability 25.594572 Å3
Polar Surface Area 137.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
132-134°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D290175 external link
A metabolite of Topiramate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Maryanoff, B., et al.: J. Med. Chem., 30, 880 (1987)
  • • Shank, R., et al.: Epilepsia, 35, 450 (1987)
  • • Streeter, A., et al.: Drug Metab. Disp., 23, 90 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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