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arbekacin , CAS No.51025-85-5
Basic Description
Synonyms
(S)-4-amino-N-((1R,2S,3S,4R,5S)-5-amino-2-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4-((2R,3R,6S)-3-amino-6-(aminomethyl)tetrahydro-2H-pyran-2-yloxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide | AKOS025149466 | Ar
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes
Aminosaccharides - Aminoglycosides - Aminocyclitol glycosides - 2-deoxystreptamine aminoglycosides
Direct Parent
4,6-disubstituted 2-deoxystreptamines
Alternative Parents
O-glycosyl compounds Aminocyclitols and derivatives Cyclohexanols Cyclohexylamines Oxanes Monosaccharides 1,3-aminoalcohols 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Acetals Oxacyclic compounds Carboximidic acids Primary alcohols Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
4,6-disubstituted 2-deoxystreptamine - Glycosyl compound - O-glycosyl compound - Aminocyclitol or derivatives - Cyclohexanol - Cyclohexylamine - Cyclitol or derivatives - Monosaccharide - Oxane - Cyclic alcohol - 1,3-aminoalcohol - Secondary alcohol - 1,2-aminoalcohol - Acetal - Carboximidic acid - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Oxacycle - Organic 1,3-dipolar compound - Organoheterocyclic compound - Primary amine - Primary alcohol - Organonitrogen compound - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Amine - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 4,6-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that a glycosidically linked to a pyranose of furanose unit at the C4- and C6-positions.
External Descriptors
aminoglycoside - kanamycins
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
INCHI
InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1
InChIKey
MKKYBZZTJQGVCD-XTCKQBCOSA-N
Smiles
C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)N
Isomeric SMILES
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N
Alternate CAS
51025-85-5
PubChem CID
68682
MeSH Entry Terms
1-N-((S)-4-amino-2-hydroxybutyryl)dibekacin;4-amino-2-hydroxybutylyldibekacin;arbekacin;arbekacin sulfate;habekacin;ME1100
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
552.600 g/mol
XLogP3
-6.800
Hydrogen Bond Donor Count
11
Hydrogen Bond Acceptor Count
15
Rotatable Bond Count
10
Exact Mass
552.312 Da
Monoisotopic Mass
552.312 Da
Topological Polar Surface Area
297.000 Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
757.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
14
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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