58909-56-1 (头孢曲松杂质E,5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-,(6R,7R)-)

CAS号:
58909-56-1
中文名称:
头孢曲松杂质E
英文名称:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-,(6R,7R)-
分子式:
C12H13N5O5S2
分子量:
371.392119169235

头孢曲松杂质E(58909-56-1)名称与标识符

名称

中文别名:
7-氨基-3-[[(2,5-二氢-6-羟基-2-甲基-5-氧代-1,2,4-三嗪-3-基)硫代]甲基]头孢菌素酸;7-氨基-3-[[(2,5-二氢-6-羟基-2-甲基-5-酮-1,2,4-三嗪-3-基)硫]甲基]头孢烷酸;7-氨基-3-[[(2,5-二氢-6-羟基-2-甲基-5-氧代-1,2,4-三嗪-3-基)硫代]甲基]头孢烷酸;甲基异丙基醚;头孢曲松钠EP杂质E;头孢曲松钠-杂质E;头孢曲松杂质E;
英文别名:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-,(6R,7R)-;7-Amino-3-[[(2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl)thio]methyl]cephalosporanic Aci;7-Amino-3-[[(2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl)thio]methyl]cephalosporanic Acid;(6R-trans)-7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7R)-7-amino-[3-[[2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]thio]-methyl]-8-oxo-5-thia-1-azabicyclo-[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7R)-7-amino-3-[[(2,5-dihydro-6-hydroxy-2-methyl-5-oxo-as-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(7R,8R)-7-amino-3-[(2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl)thiomethyl]-3-cephem-4-carboxylic acid;(6R,7R)-7-amino-3-[[(2,5-dihydro-6-hydroxy-2-methyl-5-oxo-as-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.01oct-2-ene-2-carboxylic acid;SCHEMBL9634167;DEACYL CEFTRIAXONE [USP IMPURITY];Q27291716;Ceftriaxone Impurity E;UNII-V9ZSC4T2AG;CEFTRIAXONE SODIUM IMPURITY E [EP IMPURITY];(6R,7R)-7-Amino-3-(((2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid;58909-56-1;AKOS027378132;7beta-amino-3-(5,6-dioxo-2-methyl-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)thiomethyl-3-cephem-4-carboxylic acid;(6R-trans)-7-amino-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid;7-Amino-3-(((2,5-dihydro-6-hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl)thio)methyl)cephalosporanic acid;EC 261-491-7;V9ZSC4T2AG;(6R,7R)-7-Amino-3-(((2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;SCHEMBL6400895;CEFTRIAXONE SODIUM IMPURITY C [IP];(6R,7R)-7-amino-3-[[(2,5-dihydro-6-hydroxy-2-methyl -5-oxo-as-triazin-3-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7R)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;YTUNICCSPPTMJY-GPXNAGAYSA-N;(6R,7R)-7-AMINO-3-(((2-METHYL-5,6-DIOXO-1,2,5,6-TETRAHYDRO-1,2,4-TRIAZIN-3-YL)SULFANYL)METHYL)-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID;7beta-amino-3-[(2,5-dihydro-6- hydroxy-2-methyl-5-oxo-1,2,4-triazin-3-yl)thiomethyl]ceph-3-em-4-carboxylic acid;EINECS 261-491-7;(6R-trans)-7-Amino-8-oxo-3-(((1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio)methyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid;DEACYL CEFTRIAXONE;(6R,7R)-7-amino-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;STL525608;

标识符

InChIKey:
YTUNICCSPPTMJY-GPXNAGAYSA-N
Inchi:
1S/C12H13N5O5S2/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22)/t5-,10-/m1/s1
SMILES:
S1CC(CSC2=NC(C(NN2C)=O)=O)=C(C(=O)O)N2C([C@H]([C@@H]12)N)=O

头孢曲松杂质E(58909-56-1)物化性质

实验特性

  • LogP : -0.80770
  • PSA : 202.24000

计算特性

  • 精确分子量 : 371.03600
  • 氢键供体数量 : 3
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 4
  • 同位素质量 : 371.03581088g/mol
  • 重原子数量 : 24
  • 复杂度 : 721
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 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 : 1
  • 疏水参数计算参考值(XlogP) : -3.8
  • 拓扑分子极性表面积 : 196Ų

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头孢曲松杂质E(58909-56-1)参考资料

Reaxys RN:
PubChem CID: