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Chemistry

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Also known as: Exaluren [inn], Elx-02, Tp732m43na, Nb-124, 1375073-93-0, Hy-114231b

Molecular Formula

C₁₉H₃₈N₄O₁₀

Molecular Weight

482.5 g/mol

InChI Key

KJBRSTPUILEBDR-DBMIJKFDSA-N

FDA UNII

TP732M43NA

1 2D Structure

Exaluren Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-5-[(1S)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

2.1.2 InChI

InChI=1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-/m0/s1

2.1.3 InChI Key

KJBRSTPUILEBDR-DBMIJKFDSA-N

2.1.4 Canonical SMILES

CC(C1C(C(C(O1)OC2C(C(CC(C2OC3C(C(C(C(O3)C(C)O)O)O)N)N)N)O)O)O)N

2.1.5 Isomeric SMILES

C[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)[C@@H](C)O)O)O)N)N)N)O)O)O)N

2.2 Other Identifiers

2.2.1 UNII

TP732M43NA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6'-(r)-methyl-5-o-(5-amino-5,6-dideoxy-alpha-l-talofuranosyl)-paromamine Sulfate

2. Elx-02

2.3.2 Depositor-Supplied Synonyms

1. Exaluren [inn]

2. Elx-02

3. Tp732m43na

4. Nb-124

5. 1375073-93-0

6. Hy-114231b

7. Cs-0095334

8. Elx-02free

9. Elx-02 Free

10. Unii-tp732m43na

11. Chembl2220350

12. Gtpl10944

13. Hy-114231

14. Cs-0080240

15. (2r,3s,4r,5r,6s)-5-amino-6-[(1r,2r,3s,4r,6s)-4,6-diamino-2-[(2s,3r,4s,5r)-5-[(1s)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1r)-1-hydroxyethyl]oxane-3,4-diol

16. 4-o-(2-amino-2,7-dideoxy-d-glycero-.alpha.-d-glucoheptopyranosyl)-5-o-(5-amino-5,6-dideoxy-.alpha.-l-talofuranosyl)-2-deoxy-d-streptamine

17. D-streptamine, O-2-amino-2,7-dideoxy-d-glycero-.alpha.-d-gluco-heptopyranosyl-(1->4)-o-(5-amino-5,6-dideoxy-.alpha.-l-talofuranosyl-(1->5))-2-deoxy-

18. D-streptamine, O-2-amino-2,7-dideoxy-d-glycero-alpha-d-gluco-heptopyranosyl-(1->4)-o-(5-amino-5,6-dideoxy-alpha-l-talofuranosyl-(1->5))-2-deoxy-

19. O-2-amino-2,7-dideoxy-d-glycero-alpha-d-gluco-heptopyranosyl-(1->4)-o-(5-amino-5,6-dideoxy-alpha-l-talofuranosyl-(1->5))-2-deoxy-d-streptamine

2.4 Create Date

2013-05-30

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₈N₄O₁₀
Molecular Weight	482.5 g/mol
XLogP3	-5.5
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	262
Heavy Atom Count	33
Formal Charge	0
Complexity	652
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1