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Chemistry

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Also known as: 148411-57-8, 77224-08-9, (2r,3s,4r,5r,6s)-5-amino-6-[(2r,3s,4r,5r,6r)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol, 2-amino-4-o-(2-amino-2-deoxy-beta-d-glucopyranosyl)-2-deoxy-beta-d-glucopyranose, B-d-glucopyranose,2-amino-4-o-(2-amino-2-deoxy-b-d-glucopyranosyl)-2-deoxy-, (2r,3r,4r,5s,6r)-3-amino-5-{[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,4-diol

Molecular Formula

C₁₂H₂₄N₂O₉

Molecular Weight

340.33 g/mol

InChI Key

QLTSDROPCWIKKY-PMCTYKHCSA-N

1 2D Structure

Chitosan Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

2.1.2 InChI

InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1

2.1.3 InChI Key

QLTSDROPCWIKKY-PMCTYKHCSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)O)CO)N)O)O)O

2.1.5 Isomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O)CO)N)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 148411-57-8

2. 77224-08-9

3. (2r,3s,4r,5r,6s)-5-amino-6-[(2r,3s,4r,5r,6r)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

4. 2-amino-4-o-(2-amino-2-deoxy-beta-d-glucopyranosyl)-2-deoxy-beta-d-glucopyranose

5. B-d-glucopyranose,2-amino-4-o-(2-amino-2-deoxy-b-d-glucopyranosyl)-2-deoxy-

6. (2r,3r,4r,5s,6r)-3-amino-5-{[(2s,3r,4r,5s,6r)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,4-diol

7. Deacetylated Chitin

8. Poly(d-glucosamine)

9. Schembl186177

10. Chebi:50677

11. Dtxsid80584131

12. Zinc25723126

13. Akos037515792

14. Cs-0239055

15. Chitosan Oligosaccharide Lactate, Average Mn 5,000

16. Q27122179

17. 4-o-(2-amino-2-deoxy-beta-d-glucopyranosyl)-beta-d-glucosamine

18. Wurcs=2.0/1,2,1/[a2122h-1b_1-5_2*n]/1-1/a4-b1

19. 2-amino-4-o-(2-amino-2-deoxy-

20. A-d-glucopyranosyl)-2-deoxy-

21. A-d-glucopyranose

2.3 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₄N₂O₉
Molecular Weight	340.33 g/mol
XLogP3	-5.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	340.14818035 g/mol
Monoisotopic Mass	340.14818035 g/mol
Topological Polar Surface Area	201 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1