104732-21-0 (Clofibryl-CoA,Coenzyme A, S-[2-(4-chlorophenoxy)-2-methylpropanoate] (9CI))

CAS号:
104732-21-0
中文名称:
Clofibryl-CoA
英文名称:
Coenzyme A, S-[2-(4-chlorophenoxy)-2-methylpropanoate] (9CI)
分子式:
C31H45ClN7O18P3S
分子量:
964.164388418198

Clofibryl-CoA(104732-21-0)名称与标识符

名称

英文别名:
Coenzyme A,S-[2-(4-chlorophenoxy)-2-methylpropanoate] (9CI);clofibric acid-coenzyme A;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethy;Clofibric acid-coa;Clofibroyl-coa;Clofibroyl-coenzyme A;Coenzyme A, clofibric acid-;Coenzyme A, clofibroyl-;Coenzyme A, S-(2-(4-chlorophenoxy)-2-methylpropanoate);S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-(4-chlorophenox; Clofibryl-CoA ;Coenzyme A, S-[2-(4-chlorophenoxy)-2-methylpropanoate] (9CI);9-{5-O-[({[4-({3-[(2-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;C31H45ClN7O18P3S;104732-21-0;Clofibroyl-CoA; (Acyl-CoA); [M+H]+;;DTXSID60909161;C31-H45-Cl-N7-O18-P3-S;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-(4-chlorophenoxy)-2-methylpropanethioate;Clofibryl-CoA;

标识符

InChIKey:
YCMNRTMIKDPOSZ-VXAHOBLNSA-N
Inchi:
1S/C31H45ClN7O18P3S/c1-30(2,24(42)27(43)35-10-9-20(40)34-11-12-61-29(44)31(3,4)55-18-7-5-17(32)6-8-18)14-53-60(50,51)57-59(48,49)52-13-19-23(56-58(45,46)47)22(41)28(54-19)39-16-38-21-25(33)36-15-37-26(21)39/h5-8,15-16,19,22-24,28,41-42H,9-14H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t19-,22-,23-,24+,28-/m1/s1
SMILES:
ClC1C=CC(=CC=1)OC(C)(C)C(=O)SCCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

Clofibryl-CoA(104732-21-0)物化性质

计算特性

  • 精确分子量 : 963.1443175g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 23
  • 同位素质量 : 963.1443175g/mol
  • 重原子数量 : 61
  • 复杂度 : 1660
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : -2.7
  • 互变异构体数量 : 12
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 398Ų

Clofibryl-CoA(104732-21-0)推荐厂家 更多厂家(1)

公司名称手机号/电话联系人QQ微信询单
上海楷森生物科技有限公司 17558870519
175-58870519
赵经理 3003926540
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