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