59985-21-6 (孕二烯酮,Diquafosol)

CAS号:
59985-21-6
中文名称:
孕二烯酮
英文名称:
Diquafosol
分子式:
C18H26N4O23P4
分子量:
790.307089328766

孕二烯酮(59985-21-6)名称与标识符

名称

中文别名:
地夸磷索;伊班膦酸钠;孕二烯酮;
英文别名:
Diquafosol;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydr;5'-ester with uridine;KPY 998;UNII-7828VC80FJ;UppppU;Uridine5'-(pentahydrogen tetraphosphate), P'''®P1,P4-Diuridine 5'-tetraphosphate;P1, P4-DI(URIDINE 5'-TETRAPHOSPHATE), TETRASODIUM SALT;DTXSID40208689;URIDINE(5')TETRAPHOSPHO(5')URIDINE;BDBM50205413;Q5280143;DIQUAFOSOL [MI];Diquafosol [INN:BAN];P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate;CHEMBL221326;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;7828VC80FJ;NS00123798;P(1),P(4)-bis(uridin-5''-yl) tetraphosphate;INS-365;P(1),P(4)-bis(uridin-5'-yl) tetraphosphate;GTPL1736;[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;Uridine 5'-(Pentahydrogen Tetraphosphate), P'''->5'-Ester with Uridine Sodium Salt;C06198;P1,P4-Bis(5'-uridyl) tetraphosphate;P1,P4-Diuridine 5'- Tetraphosphate Sodium Salt;[[(2R,3R,4R,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]o;{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid;Diquafosol Sodium Salt;AC-36640;Diquafosol [INN];Diquafosol sodium;URIDINE, 5'-(PENTAHYDROGEN TETRAPHOSPHATE), P'''->5'-ESTER WITH URIDINE;SCHEMBL561378;59985-21-6;P1,P4-Bis(5''-uridyl) tetrahydrogen tetraphosphate;DIQUAFOSOL [WHO-DD];CHEBI:27791;P1,P4-DI(URIDINE 5'-TETRAPHOSPHATE), TETRASODIUM SALT;P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphoric acid;(((2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)((((((((((2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy))phosphinic acid;p(1),p(4)-Bis(uridin-5'-yl) tetraphosphoric acid;(((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) ((((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl) hydrogen phosphate;P1,P4-Bis(5'-uridyl) tetraphosphoric acid;dicuafosol;(((((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl) ((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methyl hydrogen phosphate;diquafosolum;diuridine 5'-(pentahydrogen tetraphosphate) tetrasodium salt;DTXCID40131180;INS365;

标识符

InChIKey:
NMLMACJWHPHKGR-NCOIDOBVSA-N
Inchi:
1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
SMILES:
P(=O)(O)(OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=CC(NC2=O)=O)O1)O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=CC(NC2=O)=O)O1)O)O

孕二烯酮(59985-21-6)物化性质

实验特性

  • LogP : -4.19020
  • PSA : 443.69000
  • 溶解度 : 溶解 (95 g/L) (25 ºC),
  • 密度 : 2.044±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 789.99400
  • 氢键供体数量 : 10
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 14
  • 同位素质量 : 789.99383108g/mol
  • 重原子数量 : 49
  • 复杂度 : 1490
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 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) : -9.1
  • 拓扑分子极性表面积 : 394Ų

孕二烯酮(59985-21-6)推荐厂家 更多厂家(20)

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