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G418 disulphate salt

CAT: 0862-GA2946-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:0862-GA2946-1gSize:1 g
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CAS Number
108321-42-2
MDL Number
MFCD00058314
HS Code
2941900000
Purity
720.00μg/mg
Molecular Formula
C20H40N4O10 · 2H2SO4
Molecular Weight
692.71
Storage Conditions
+4°C
Hazardous Class
Not hazardous

Chemical Information

(2S,3S,4S,5S)-2-((1S,2S,3R,4S,6R)-4,6-diamino-3-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl)oxy-2-hydroxycyclohexyl)oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
CAS Number108321-42-2
PubChem CID16218858
IUPAC Name(2S,3S,4S,5S)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
Molecular FormulaC20H44N4O18S2
Molecular Weight692.7
Topological Polar Surface Area414
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count22
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity763
SMILES
CC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@](CO3)(C)O)NC)O)N)N)N)O)O)O.OS(=O)(=O)O.OS(=O)(=O)O
InChI
InChI=1S/C20H40N4O10.2H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;2*1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;2*(H2,1,2,3,4)/t6?,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17-,18+,19-,20+;;/m0../s1
InChIKey
UHEPSJJJMTWUCP-NKCAIAFTSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5S)-2-((1S,2S,3R,4S,6R)-4,6-diamino-3-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl)oxy-2-hydroxycyclohexyl)oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
CAS: 108321-42-2
CID: 16218858
Formula: C20H44N4O18S2
MW: 692.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight692.7
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count22
Rotatable Bond Count6
Exact Mass692.20920291
Monoisotopic Mass692.20920291
Topological Polar Surface Area414 Ų
Heavy Atom Count44
Formal Charge0
Complexity763
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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