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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediate  /  Custom Manufacturing
Geneticin structure
Geneticin structure

Geneticin

Iupac Name:(2R,3R,4S,5R)-2-[(1R,2S,3R,4R,6R)-4,6-diamino-3-[(2S,3S,4R,5S,6S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid
CAS No.:108321-42-2
Molecular Weight:692.702
Introduction: antibacterial View more+
1. Names and Identifiers
1.1 Name
Geneticin
1.2 Synonyms

(1S,2S,3R,4S,6R)-4,6-Diamino-3-({(5R)-2-amino-2-deoxy-5-[(1R)-1-hydroxyethyl]-α-D-xylopyranosyl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-Β-L-arabinopyranoside sulfate (1:2) (1S,2S,3R,4S,6R)-4,6-Diamino-3-({(5R)-2-amino-2-deoxy-5-[(1S)-1-hydroxyethyl]-α-D-xylopyranosyl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-Β-D-arabinopyranoside sulfate (1:2) Antibiotic G418 Antibiotic G418 Geneticin®2-[4,6-diamino-3-[3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol,sulfuric acid D-glycero-α-D-gluco-Heptopyranoside, (1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-deoxy-4-C-methyl-3-(methylamino)-Β-L-arabinopyranosyl]oxy]-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-, sulfate (1:2) (salt) D-Streptamine, O-2-amino-2,7-dideoxy-D-glycero-α-D-gluco-heptopyranosyl-(1→4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl-(1→6)]-2-deoxy-, sulfate (1:2) G 418 disulfate salt G 418 Sulfate, Sterile-Filtered Aqueous Solution, Cell Culture Tested G 418 Sulfate,Cell Culture Tested G 418 Sulfate,Sterile-Filtered Aqueous Solution,Cell Culture Tested G-418 (disulfate) G418 disulfate G418 disulfate salt G-418 disulfate,Geneticin G-418 Disulphate G418 Sulfate G-418 sulfate G418Sulfate/Geneticin Geneticin Disulfate (G418), Antibiotic for Culture Media Use Only Geneticin Disulfate Salt Geneticin disulfate saltPotency ≥ 700 ug/mg (anhydrous basis) L-glycero-α-D-gluco-Heptopyranoside, (1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-deoxy-4-C-methyl-3-(methylamino)-Β-D-arabinopyranosyl]oxy]-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-, sulfate (1:2) (salt) MFCD00058314 TRYPSIN INHIBITOR SOYBEAN REAGENT GRADE

1.3 CAS No.
108321-42-2
1.4 CID
53384375
1.5 EINECS(EC#)
600-864-4
1.6 Molecular Formula
C20H44N4O18S2 (isomer)
1.7 Inchi
InChI=1S/C20H40N4O10.2H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;2*1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;2*(H2,1,2,3,4)/t6-,7-,8-,9+,10-,11+,12+,13-,14+,15-,16-,17+,18-,19-,20+;;/m1../s1
1.8 InChkey
UHEPSJJJMTWUCP-QOVVLRIDSA-N
1.9 Canonical Smiles
CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O.OS(=O)(=O)O.OS(=O)(=O)O
1.10 Isomers Smiles
C[C@H]([C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H](C[C@H]([C@H]([C@H]2O)O[C@@H]3[C@@H]([C@@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O.OS(=O)(=O)O.OS(=O)(=O)O
2. Properties
3.1 Melting point
138-144°C
3.1 Boiling point
1012.1°Cat760mmHg
3.1 Flash Point
565.9°C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
692.20900
3.1 PSA
414.35000
3.1 logP
-2.26520
3.1 Solubility
H2O: 50?mg/mL
3.2 Appearance
white to off-white powder
3.3 Chemical Properties
white to off-white powder
3.4 Color/Form
white to off-white
3.5 Water Solubility
soluble
3.6 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 Storage
Keep Cold.
4.2 Usage
antibacterial
4. Safety and Handling
5.1 Symbol
GHS08
5.1 Hazard Codes
Xn
5.1 Signal Word
Danger
5.1 Risk Statements
R20/21/22
5.1 Safety Statements
S36/37
5.1 Packing Group
II
5.1 Hazard Class
6.1
5.1 Hazard Declaration
H317-H334
5.1 RIDADR
UN 2923 8/PG 3
5.1 Caution Statement
P261-P280-P342 + P311
5.1 WGK Germany
3
5.1 RTECS
WZ1797000
5.1 Specification

The G418 sulfate , with cas registry number of 108321-42-2, is also called Geneticin . Its IUPAC name is called 2-[4,6-diamino-3-[3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol; sulfuric acid . It belongs to the product categories of Antibiotic.

Physical properties of G418 sulfate : (1) H bond acceptors: 22; (2) H bond donors: 17; (3) Freely Rotating Bonds: 15; (4) Polar Surface Area: 227.22 Å2; (5) Enthalpy of Vaporization: 167.37 kJ/mol.

When you are using this chemical, please be cautious about it as the following:
The G418 sulfate is harmful by inhalation, in contact with skin and if swallowed. It also irritates to eyes, respiratory system and skin. Before use it, wear suitable protective clothing and gloves. Meanwhile, do not breathe dust and vapour, and avoid contact with skin and eyes. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. At last, G418 sulfate should be stored at the temperature of 2-8°C。

You can still convert the following datas into molecular structure:
(1) SMILES:O=S(=O)(O)O.O=S(=O)(O)O.O[C@@]3(C)[C@@H](NC)[C@H](O)[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]1O[C@H](C(O)C)[C@@H](O)[C@H](O)[C@H]1N)[C@@H]2O)OC3;
(2) InChI:InChI=1/C20H40N4O10.2H2O4S/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19;2*1-5(2,3)4/h6-19,24-30H,4-5,21-23H2,1-3H3;2*(H2,1,2,3,4)/t6?,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17-,18+,19-,20+;;/m0../s1;
(3) InChIKey:UHEPSJJJMTWUCP-NKCAIAFTBA

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Other Information
6.0 Uses
Geneticin Disulfate Salt, is an aminoglycoside antibiotic, structurlly similar to Gentamicin B1. It is produced by Micromonospora rhodorangea. G418 blocks polypeptide synthesis by inhibiting the elongation step in both prokaryotic and eukaryotic cells.
6.1 General Description
The optimal concentration of G418 for selection of resistance will vary according to the organism and/or cell type under investigation. In general, the concentration of active drug required for selection is as follows: Dictyostelium sp.: 10-100 μg/ml Plant cells: 10-100 μg/ml Yeast cells: 0.5-1.0 μg/ml Mammalian cells: 0.1-2.0 μg/ml
6.2 Usage
G418 disulfate is used for selection and maintenance of prokaryotic and eukaryotic cells transfected with a iNOS promoter construct and neomycin resistance gene. Optimal concentrations for selection and maintenance vary by cell lines.
6.3 Usage
G418 disulfate is an aminoglycoside that is toxic to bacteria, yeast, protozoans and helminths. It prevents protein synthesis by blocking the elongation step in prokaryotic and eukaryotic ribosomes. It is used as a selection agent for G418 resistant bacteria or fungi after transformation.
6.4 Chemical Properties
white to off-white powder
6.5 Uses
antibacterial
6.6 Uses
membrane-permeant allosteric effector of hemoglobin therapeutic in cardiovascular diseases and cancer
6.7 Uses
Antihypertensive
6.8 Uses
Plant cell culture, tested
7. Computational chemical data
  • Molecular Weight:692.702g/mol
  • Molecular Formula:C20H44N4O18S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:692.20920291
  • Monoisotopic Mass:692.20920291
  • Complexity:763
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:14
  • Hydrogen Bond Acceptor Count:22
  • Topological Polar Surface Area:414
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:15
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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