1425-61-2 (硫酸二氢链霉素,Dihydrostreptomycin sulfate)

CAS号:
1425-61-2
中文名称:
硫酸二氢链霉素
英文名称:
Dihydrostreptomycin sulfate
分子式:
C21H43N7O16S
分子量:
681.668424844742

硫酸二氢链霉素(1425-61-2)名称与标识符

名称

中文别名:
硫酸二氢链霉素;硫酸双氢链霉素;4-苄氧基-2-醛基苯硼酸;双氢链霉索;
英文别名:
Dihydrostreptomycin sulfate;O-2-Deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine sulfate;DIHYDROSTREPTOMYCIN SESQUISULFATE SALT;DIHYDROSTREPTOMYCIN SULPHATE;DIDROMYCINE SULFATE;DIHYDROSTREPTOMYCIN SESQUISULFATE;D-Streptamine, O-2-deoxy-2-(methylamino)-.alpha.-L-glucopyranosyl-(1?2)-O-5-deoxy-3-C-(hydroxymethyl)-.alpha.-L-lyxofuranosyl-(1?4)-N,N-bis(aminoiminomethyl)-, sulfate (salt);2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methyl-4-methylol-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine;2-[(1S,2R,3R,4S,5R,6R)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;2-[(1S,2R,3R,4S,5R,6R)-5-[bis(azanyl)methylideneamino]-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-oxolan-2-yl]oxy-3,4,6-trihydroxy-cyclohexyl]guanidine;4-O-[2-O-[2-(Methylamino)-2-deoxy-α-L-glucopyranosyl]-5-deoxy-3-(hydroxymethyl)-α-L-lyxofuranosyl]-N,N'-diamidino-D-streptamine;sulfuric acid,(1:x);4-O-[2-O-[2-(Methylamino)-2-deoxy-α-L-glucopyranosyl]-5-deoxy-3-(hydroxymethyl)-α-L-lyxofuranosyl]-N,N'-diamidino-D-streptamine/sulfuric acid,(1:x);Citrocil;D-Streptamine, O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-, sulfate (salt);1425-61-2;EINECS 215-843-1;SCHEMBL192910;NSC 756739;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid;Streptomycin, dihydro-, sulfate;GSPKOIJAMLDYCY-RMIBZTJPSA-N;

标识符

InChIKey:
GSPKOIJAMLDYCY-RMIBZTJPSA-N
Inchi:
1S/C21H41N7O12.H2O4S/c1-5-21(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;1-5(2,3)4/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);(H2,1,2,3,4)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;/m0./s1
SMILES:
S(=O)(=O)(O)O.O([C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1/N=C(\N)/N)O)/N=C(\N)/N)O)O)[C@H]1[C@@H]([C@@](CO)([C@H](C)O1)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)NC

硫酸二氢链霉素(1425-61-2)物化性质

实验特性

  • LogP : -4.74760
  • PSA : 422.57000
  • 沸点 : 954.5 °C at 760 mmHg
  • 闪点 : 531.1 °C
  • 溶解度 : H2O: 50 mg/mL, clear, faintly yellow
  • 颜色与性状 : crystalline

计算特性

  • 精确分子量 : 681.249
  • 氢键供体数量 : 15
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 9
  • 同位素质量 : 681.249
  • 重原子数量 : 45
  • 复杂度 : 993
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 15
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 423A^2

硫酸二氢链霉素(1425-61-2)安全信息

硫酸二氢链霉素(1425-61-2)国际标准相关数据

EINECS:
215-843-1