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65710-07-8 molecular structure
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(2R,3R,4S,5S,6S)-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-5-amino-6-(hydroxymethyl)oxane-3,4-diol; sulfuric acid

ChemBase ID: 313045
Molecular Formular: C21H43N5O15S
Molecular Mass: 637.65562
Monoisotopic Mass: 637.2476367
SMILES and InChIs

SMILES:
[C@H]12[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)N)CO)NC)O)O[C@@H]([C@@H](C2)N)O[C@H]1[C@@H]([C@H]([C@@H](C[C@@H]1N)N)O)O.S(=O)(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.CN[C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)N)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O)N)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)N
InChI:
InChI=1S/C21H41N5O11.H2O4S/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31;1-5(2,3)4/h5-21,26-32H,2-4,22-25H2,1H3;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-;/m1./s1
InChIKey:
WGLYHYWDYPSNPF-RQFIXDHTSA-N

Cite this record

CBID:313045 http://www.chembase.cn/molecule-313045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5S,6S)-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-5-amino-6-(hydroxymethyl)oxane-3,4-diol; sulfuric acid
IUPAC Traditional name
apramycin; sulfuric acid
Synonyms
Apramycin Sulfate
CAS Number
65710-07-8

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4254 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.28959  H Acceptors 16 
H Donor 11  LogD (pH = 5.5) -20.033087 
LogD (pH = 7.4) -12.852177  Log P -6.5081105 
Molar Refractivity 120.9143 cm3 Polarizability 51.61567 Å3
Polar Surface Area 283.64 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Sulfate expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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