Plazomicin Sulfate

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Also known as: 1380078-95-4, Plazomicin sulfate [usan], Plazomicin sulfate (usan), (2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[[(2s,3r)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2h-pyran-2-yl]oxy]-2-[(2r,3r,4r,5r)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric acid, Plazomicin hemipentasulfate, (s)-4-amino-n-((1r,2s,3s,4r,5s)-5-amino-4-(((2s,3r)-3-amino-6-(((2-hydroxyethyl)amino)methyl)-3,4-dihydro-2h-pyran-2-yl)oxy)-2-(((2r,3r,4r,5r)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2h-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide sulfate(1:x)

Molecular Formula

C₂₅H₅₀N₆O₁₄S

Molecular Weight

690.8 g/mol

InChI Key

SFTBRKHJMASSAP-BGJNVEJLSA-N

1 2D Structure

Plazomicin Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric acid

2.1.2 InChI

InChI=1S/C25H48N6O10.H2O4S/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32;1-5(2,3)4/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36);(H2,1,2,3,4)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+;/m1./s1

2.1.3 InChI Key

SFTBRKHJMASSAP-BGJNVEJLSA-N

2.1.4 Canonical SMILES

CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNCCO)N)N)NC(=O)C(CCN)O)O.OS(=O)(=O)O

2.1.5 Isomeric SMILES

C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(=O)[C@H](CCN)O)O.OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1380078-95-4

2. Plazomicin Sulfate [usan]

3. Plazomicin Sulfate (usan)

4. (2s)-4-amino-n-[(1r,2s,3s,4r,5s)-5-amino-4-[[(2s,3r)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2h-pyran-2-yl]oxy]-2-[(2r,3r,4r,5r)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric Acid

5. Plazomicin Hemipentasulfate

6. (s)-4-amino-n-((1r,2s,3s,4r,5s)-5-amino-4-(((2s,3r)-3-amino-6-(((2-hydroxyethyl)amino)methyl)-3,4-dihydro-2h-pyran-2-yl)oxy)-2-(((2r,3r,4r,5r)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2h-pyran-2-yl)oxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide Sulfate(1:x)

7. A78l6mt746

8. Unii-a78l6mt746

9. Zemdri (tn)

10. Chembl2364623

11. Dtxsid60160452

12. D10655

13. Q27273718

14. (2s)-4-amino-n-((1r,2s,3s,4r,5s)-5-amino-4-((2-amino-2,3,4,6-tetradeoxy-6-((2-hydroxyethyl)amino)-alpha-d-glycero-hex-4-enopyranosyl)oxy)-2-((3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl)oxy)-3-hydroxycyclohexyl)-2-hydroxybutanamide Sulfate

15. D-streptamine, O-2-amino-2,3,4,6-tetradeoxy-6-((2-hydroxyethyl)amino)-alpha-d-glycero-hex-4-enopyranosyl-(1->4)-o-(3-deoxy-4-c-methyl-3-(methylamino)-beta-l-arabinopyranosyl-(1->6))-n(sup 1)-((2s)-4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, Sulfate (1:?)

2.3 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₅₀N₆O₁₄S
Molecular Weight	690.8 g/mol
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	13
Exact Mass	690.31057146 g/mol
Monoisotopic Mass	690.31057146 g/mol
Topological Polar Surface Area	352 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	954
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2