Dihydrostreptomycin sulfate

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: