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53797-35-6 molecular structure
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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

ChemBase ID: 313025
Molecular Formular: C17H36N4O14S
Molecular Mass: 552.55114
Monoisotopic Mass: 552.19487285
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

Cite this record

CBID:313025 http://www.chembase.cn/molecule-313025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
Ribostamycin Sulfate
CAS Number
53797-35-6

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4215 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.193866  H Acceptors 14 
H Donor 10  LogD (pH = 5.5) -17.199512 
LogD (pH = 7.4) -11.747448  Log P -6.4305787 
Molar Refractivity 100.172 cm3 Polarizability 42.763172 Å3
Polar Surface Area 262.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
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Salt Data
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DETAILS

DETAILS

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