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64013-70-3(anhydrous) molecular structure
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(2R,3S,4S,5R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol bis(sulfuric acid) hydrate

ChemBase ID: 158492
Molecular Formular: C18H42N4O20S2
Molecular Mass: 698.67088
Monoisotopic Mass: 698.18338176
SMILES and InChIs

SMILES:
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)N)O)N.O.OS(=O)(=O)O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.OS(=O)(=O)O.OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)OC2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O.O
InChI:
InChI=1S/C18H36N4O11.2H2O4S.H2O/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;2*1-5(2,3)4;/h4-18,23-29H,1-3,19-22H2;2*(H2,1,2,3,4);1H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18?;;;/m1.../s1
InChIKey:
YANYKXPDBGAWDP-HSKJYAGJSA-N

Cite this record

CBID:158492 http://www.chembase.cn/molecule-158492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol bis(sulfuric acid) hydrate
IUPAC Traditional name
(2R,3S,4S,5R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol bis(sulfuric acid) hydrate
Synonyms
Kanamycin A disulfate salt
Canamycin A disulfate salt hydrate
Kanamycin A 二硫酸盐
卡那霉素 A 二硫酸盐 二水合物
CAS Number
64013-70-3(anhydrous)
Beilstein Number
5326842
PubChem SID
162252628
24870080
PubChem CID
71312647

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
46356 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312647 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.109839  H Acceptors 15 
H Donor 11  LogD (pH = 5.5) -18.059649 
LogD (pH = 7.4) -12.666778  Log P -7.0609136 
Molar Refractivity 106.1345 cm3 Polarizability 45.27121 Å3
Polar Surface Area 282.61 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
61 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H360 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C18H36N4O11 · 2H2SO4 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 46356 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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