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(2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-{[(1S,2S,3R,4S,6R)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; sulfuric acid
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ChemBase ID:
313025
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Molecular Formular:
C17H36N4O14S
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Molecular Mass:
552.55114
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Monoisotopic Mass:
552.19487285
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@H]([C@@H](C[C@@H]1N)N)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CN)O)O)N)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)O.S(=O)(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](CN)[C@@H]([C@H]([C@@H]2N)O)O)[C@H](N)C[C@@H]([C@H]1O)N
InChI:
InChI=1S/C17H34N4O10.H2O4S/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17;1-5(2,3)4/h4-17,22-27H,1-3,18-21H2;(H2,1,2,3,4)/t4-,5+,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16-,17-;/m0./s1
InChIKey:
RTCDDYYZMGGHOE-NMMMDEJWSA-N
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Cite this record
CBID:313025 http://www.chembase.cn/molecule-313025.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-{[(1S,2S,3R,4S,6R)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; sulfuric acid
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IUPAC Traditional name
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(2S,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-{[(1S,2S,3R,4S,6R)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol; sulfuric acid
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.193866
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H Acceptors
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14
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H Donor
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10
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LogD (pH = 5.5)
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-17.199512
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LogD (pH = 7.4)
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-11.747448
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Log P
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-6.4305787
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Molar Refractivity
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100.172 cm3
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Polarizability
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42.763172 Å3
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Polar Surface Area
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262.38 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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Others
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Show
data source
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Salt Data
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Free Base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent