138071-82-6 (钆布醇,Gadobutrol)

结构式:
CAS号:
138071-82-6
中文名称:
钆布醇
英文名称:
Gadobutrol
分子式:
C18H31GdN4O9
分子量:
604.710145235062

钆布醇(138071-82-6)名称与标识符

名称

中文别名:
钆布醇;钆布醇杂质;钆布醇;Gadobutrol;
英文别名:
Gadobutrol;Gadolinium,[10-[2,3-dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-kN1,kN4,kN7,kN10,kO1,kO4,kO7]-;Gadolinium,[10-[2,3-dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-tr...;Gadolinium,[10-[2,3-dihydroxy-1-(hydroxymethyl)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-kN1,kN4,kN7,kN10,k;(10-((1RS,2SR)-2,3-Dihydroxy-1-(hydroxymethyl)propyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-))gadolinium;Gadobutrol [INN];Gadolinium, (10-(2,3-Dihydroxy-1-(hydroxymethyl)propyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-N1,N4,N7,N10,O1,O4,O7)-;gallium 2,2',2''-{10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetate;Gadograf;Gd-DO3A-butriol;GADOBUTROL [ORANGE BOOK];GADOBUTROL [WHO-DD];rac-(2,2',2''-(10-((2S,3R)-1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10))triacetato(3-))gadolinium;GADOBUTROL (USP-RS);CHEBI:68841;HSDB 8231;DTXSID101027434;GADOBUTROL [VANDF];GADOBUTROL (USP MONOGRAPH);Gadavist;GADOBUTROL [USP MONOGRAPH];ZK-135079;UNII-1BJ477IO2L;BAY86-4875;GADOBUTROL (MART.);AC-30724;2-[4,10-Bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+);gadolinium(III) 2,2',2''-(10-((2R,3S)-1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate;gadobutrolum;ZK 135079;Q2570844;Protovis;GADOBUTROL [MI];GADOBUTROL [USP-RS];gadolinium(III) 2,2',2''-(10-((2R,3S )-1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate;DA-63660;GADOBUTROL [JAN];V08CA09;Gd-DO3A-butrol; ZK 135079;ZK135079;ZK-135079; Gadovist;1BJ477IO2L;BCP13400;VFB69121;770691-21-9;GADOBUTROL [MART.];138071-82-6;10-((1RS,2SR)-2,3-Dihydroxy-1-(hydroxymethyl)propyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-))gadolinium;Protovist;EX-A7225;gadolinium(3+) 2-[4,7-bis(carboxylatomethyl)-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraazacyclododecan-1-yl]acetate;GADOBUTROL [USAN];(10-((1RS,2SR)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL)-1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETATO(3-)GADOLINIUM;

标识符

InChIKey:
ZPDFIIGFYAHNSK-CTHHTMFSSA-K
Inchi:
1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m1./s1
SMILES:
[Gd+3].O[C@H](CO)[C@@H](CO)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1

钆布醇(138071-82-6)物化性质

实验特性

  • PSA : 194.04
  • 沸点 : 738.5°Cat760mmHg
  • 闪点 : 400.4°C
  • 颜色与性状 : Solid powder
  • 密度 : g/cm3

计算特性

  • 精确分子量 : 516.13483
  • 氢键供体数量 : 3
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 7
  • 同位素质量 : 516.135
  • 重原子数量 : 29
  • 复杂度 : 532
  • 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 : 2
  • 拓扑分子极性表面积 : 194A^2

钆布醇(138071-82-6)相关文献

钆布醇(138071-82-6)参考资料

Reaxys RN:
PubChem CID: