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143553-09-7 molecular structure
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(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-13C)oxane-2,4,5-triol hydrochloride

ChemBase ID: 145969
Molecular Formular: C6H14ClNO5
Molecular Mass: 216.62471484
Monoisotopic Mass: 216.05940507
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@@H]([C@H]([13CH](O1)O)N)O)O)O.Cl
Canonical SMILES:
OC[C@H]1O[13CH](O)[C@@H]([C@H]([C@@H]1O)O)N.Cl
InChI:
InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1/i6+1;
InChIKey:
QKPLRMLTKYXDST-GVSDTCGFSA-N

Cite this record

CBID:145969 http://www.chembase.cn/molecule-145969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-13C)oxane-2,4,5-triol hydrochloride
IUPAC Traditional name
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-13C)oxane-2,4,5-triol hydrochloride
Synonyms
D-Glucosamine-1-13C hydrochloride
D葡糖胺-1-13C 盐酸盐
CAS Number
143553-09-7
MDL Number
MFCD01321403
PubChem SID
162240169
24872420
PubChem CID
71311197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
488739 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.726975  H Acceptors
H Donor LogD (pH = 5.5) -5.5965767 
LogD (pH = 7.4) -3.9292529  Log P -3.039421 
Molar Refractivity 37.5809 cm3 Polarizability 15.959335 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)
Optical Rotation
[α]20/D +72°, c = 1 in H2O expand Show data source
Mass Shift
M+1 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 216.63 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC5H13NO5 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 488739 external link
Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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