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359435-45-3 molecular structure
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cyclohexanamine; {[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}phosphonic acid

ChemBase ID: 169729
Molecular Formular: C13H28NO10P
Molecular Mass: 389.335881
Monoisotopic Mass: 389.14508273
SMILES and InChIs

SMILES:
C1(CCCCC1)N.[C@@H]1([C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)O)[C@@H](CO)O)O)O)O
Canonical SMILES:
NC1CCCCC1.OC[C@H]([C@H]1O[C@@H](OP(=O)(O)O)[C@H]([C@H]([C@@H]1O)O)O)O
InChI:
InChI=1S/C7H15O10P.C6H13N/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15;7-6-4-2-1-3-5-6/h2-12H,1H2,(H2,13,14,15);6H,1-5,7H2/t2-,3+,4+,5+,6-,7-;/m1./s1
InChIKey:
VPZKBMXIQJKYSY-CGXRMXJTSA-N

Cite this record

CBID:169729 http://www.chembase.cn/molecule-169729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexanamine; {[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}phosphonic acid
IUPAC Traditional name
[(2R,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphosphonic acid; cyclohexylamine
Synonyms
(D-Glycero-α-D-manno-heptopyranosyl)-dihydogenphosphate, Cyclohexylammonium Salt
CAS Number
359435-45-3
PubChem SID
162263861
PubChem CID
71317127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G598580 external link Add to cart
PubChem 71317127 external link
Data Source Data ID Price
TRC
G598580 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1553241  H Acceptors
H Donor LogD (pH = 5.5) -6.133795 
LogD (pH = 7.4) -7.2448025  Log P -3.6864402 
Molar Refractivity 52.7588 cm3 Polarizability 22.305922 Å3
Polar Surface Area 177.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Powder expand Show data source
Melting Point
139-142°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G598580 external link
Key intermediate in the metabolism of sugars and their transformation to nucleotides. Also a potential inhibitor for the heptose synthetase, an enzyme of the biosynthesis of the inner core region of lipopolysaccharides.Contains 1-2 equivalents of cyclohe

REFERENCES

REFERENCES

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  • • Paulsen, H., et al.: Liebigs Ann. Chem., 389 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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