Habekacin

Synopsis, Chemistry

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Also known as: Habekacin, 104931-87-5, Arbekacin sulphate, Arbekacin sulfate [jan], D-streptamine, o-3-amino-3-deoxy-alpha-d-glucopyranosyl-(1-6)-o-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyl-(1-4))-n'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (s)-, sulfate (salt), Chebi:31233

Molecular Formula

C₂₂H₄₆N₆O₁₄S

Molecular Weight

650.7 g/mol

InChI Key

UTUVRPOLEMRKQC-XDJMXTNXSA-N

FDA UNII

G7395HZ992

1 2D Structure

Habekacin

2 Identification

2.1 Computed Descriptors

2.1.1 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;sulfuric acid

2.1.2 InChI

InChI=1S/C22H44N6O10.H2O4S/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;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1

2.1.3 InChI Key

UTUVRPOLEMRKQC-XDJMXTNXSA-N

2.1.4 Canonical SMILES

C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)N.OS(=O)(=O)O

2.1.5 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.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

G7395HZ992

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-n-((s)-4-amino-2-hydroxybutyryl)dibekacin

2. 4-amino-2-hydroxybutylyldibekacin

3. Arbekacin

4. Habekacin

5. Me1100

2.3.2 Depositor-Supplied Synonyms

1. Habekacin

2. 104931-87-5

3. Arbekacin Sulphate

4. Arbekacin Sulfate [jan]

5. D-streptamine, O-3-amino-3-deoxy-alpha-d-glucopyranosyl-(1-6)-o-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyl-(1-4))-n'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (s)-, Sulfate (salt)

6. Chebi:31233

7. G7395hz992

8. Npc-14

9. (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;sulfuric Acid

10. Habekacin (tn)

11. (2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-2-(3-amino-3-deoxy-alpha-d-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-d-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide Sulfate

12. Ncgc00167530-01

13. Habekacinxsulfate

14. Habekacin Sulfate

15. Unii-g7395hz992

16. Habekacin Xsulfate

17. Arbekacin Sulfate (jp17)

18. Dsstox_cid_26694

19. Dsstox_rid_81828

20. Dsstox_gsid_46694

21. Schembl445497

22. Arbekacin Sulfate [mi]

23. Chembl3184482

24. Dtxsid0046694

25. Arbekacin Sulfate [mart.]

26. Arbekacin Sulfate [who-dd]

27. Tox21_112527

28. 1665-rb

29. Cas-104931-87-5

30. A-8298

31. D01523

32. Arbekacin Sulfate, Antibiotic For Culture Media Use Only

33. D-streptamine, O-3-amino-3-deoxy-.alpha.-d-glucopyranosyl-(1->6)-o-(2,6-diamino-2,3,4,6-tetradeoxy-.alpha.-d-erythro-hexopyranosyl-(1->4))-n1-((2s)-4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, Sulfate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₄₆N₆O₁₄S
Molecular Weight	650.7 g/mol
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	10
Exact Mass	650.27927134 g/mol
Monoisotopic Mass	650.27927134 g/mol
Topological Polar Surface Area	380 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	839
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2