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14810-93-6 molecular structure
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(2R,3R,4S,5R,6R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-6-(methylsulfanyl)oxane-3,4,5-triol

ChemBase ID: 174357
Molecular Formular: C9H19NO5S
Molecular Mass: 253.31586
Monoisotopic Mass: 253.09839371
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@H](O[C@H]1[C@@H]([C@H](O)C)N)SC)O)O)O
Canonical SMILES:
CS[C@H]1O[C@@H]([C@@H]([C@H](O)C)N)[C@@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C9H19NO5S/c1-3(11)4(10)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,11-14H,10H2,1-2H3/t3-,4-,5+,6-,7-,8-,9-/m1/s1
InChIKey:
AEEIMWYSDWZKAT-HJTGYUAHSA-N

Cite this record

CBID:174357 http://www.chembase.cn/molecule-174357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R,6R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-6-(methylsulfanyl)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4S,5R,6R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-6-(methylsulfanyl)oxane-3,4,5-triol
Synonyms
Methyl 6-Amino-6,8-dideoxy-1-thio-D-erythro-α-D-galacto-octopyranoside
Methyl α-Thiolincosaminide
Methyl 1-Thiolincosaminide
CAS Number
14810-93-6
PubChem SID
164230267
PubChem CID
22294670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M330735 external link Add to cart
PubChem 22294670 external link
Data Source Data ID Price
TRC
M330735 external link Add to cart Please log in.
Data Source Data ID
PubChem 22294670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.490366  H Acceptors
H Donor LogD (pH = 5.5) -4.647918 
LogD (pH = 7.4) -3.0883846  Log P -1.8990632 
Molar Refractivity 58.8336 cm3 Polarizability 24.470695 Å3
Polar Surface Area 116.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
185-188°C (dec.) expand Show data source
Storage Condition
Refrigerator 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 - M330735 external link
Intermediate in the production of biosynthetic antibiotics

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Horton, D., et al.: Anal. Biochem., 59, 452 (1974)
  • • Kamenik, Z., et al.: Anal. Bioanal. Chem., 393, 1779 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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