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Dihydrostreptomycin sulfate

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Name

Dihydrostreptomycin sulfate

EINECS 226-823-7
CAS No. 5490-27-7 Density N/A
PSA 927.35000 LogP -9.21650
Solubility Soluble in water Melting Point N/A
Formula 2(C21H41N7O12).3(H2SO4) Boiling Point 954.5 °C at 760 mmHg
Molecular Weight 1461.43 Flash Point 531.1 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes 22
Molecular Structure Molecular Structure of 5490-27-7 (Dihydrostreptomycin sulfate) Hazard Symbols Xn
Synonyms

Dihydrostreptomycin sulfate

 

Dihydrostreptomycin sulfate Specification

The Dihydrostreptomycin sulfate, with the CAS registry number 5490-27-7 and EINECS registry number 226-823-7, has the systematic name of 2,2'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine sulfate (2:3). And the molecular formula of the chemical is 2(C21H41N7O12).3(H2SO4).It is a derivative of Streptomycin (S687500) with antimicrobial activity. It is used in veterinary medicine to treat bovine infection and also as an effective antibiotic to control pests found in crops. It is used as a semi-synthetic aminoglycoside antibiotic that is used in the treatment of tuberculosis.

The characteristics of Dihydrostreptomycin sulfate are as followings:
 (1)ACD/LogP: -2.38; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -7.39; (4)ACD/LogD (pH 7.4): -6.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 19; (10)#H bond donors: 17; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 151.68 Å2; (13)Flash Point: 531.1 °C; (14)Enthalpy of Vaporization: 157.59 kJ/mol; (15)Boiling Point: 954.5 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.N(=C(\N)N)\[C@H]3[C@H](O)[C@@H](/N=C(\N)N)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]2O[C@@H](C)[C@](O)(CO)[C@H]2O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC.O([C@@H]2[C@@](O) (CO)[C@@H](O[C@H]2O[C@@H]1[C@@H](/N=C(\N)N)[C@H](O)[C@@H](/N=C(\N)N)[C@H](O)[C@H]1O)C)[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3NC)CO
(2)InChI: InChI=1/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1
(3)InChIKey: CZWJCQXZZJHHRH-YCRXJPFRBE

The toxicity data is of Dihydrostreptomycin sulfate as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 186mg/kg (186mg/kg)   Antibiotics Annual. Vol. 4, Pg. 564, 1956/1967.
mouse LD50 subcutaneous 841mg/kg (841mg/kg)   Antibiotics Annual. Vol. 4, Pg. 564, 1956/1967.

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