4-氨基-3-[[4-(氨基磺酰基)苯基]偶氮]-6-[[5-[(5-氯-2,6-二氟-4-嘧啶基)氨基]-2-磺酸苯基]偶氮]-5-羟基萘-2,7-二磺酸三钠

2,7-naphthalenedisulfonic acid, 4-amino-3-((4-(aminosulfonyl)phenyl)azo)-6-((5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-5-hydroxy-, trisodium salt · CAS 75199-18-7

中文名: 4-氨基-3-[[4-(氨基磺酰基)苯基]偶氮]-6-[[5-[(5-氯-2,6-二氟-4-嘧啶基)氨基]-2-磺酸苯基]偶氮]-5-羟基萘-2,7-二磺酸三钠
中文别名: 暂无
英文名: 2,7-naphthalenedisulfonic acid, 4-amino-3-((4-(aminosulfonyl)phenyl)azo)-6-((5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-5-hydroxy-, trisodium salt
CAS: 75199-18-7
CID: 135666581
IUPAC 名称: trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate

名称与编号

中文名: 4-氨基-3-[[4-(氨基磺酰基)苯基]偶氮]-6-[[5-[(5-氯-2,6-二氟-4-嘧啶基)氨基]-2-磺酸苯基]偶氮]-5-羟基萘-2,7-二磺酸三钠
中文别名: 暂无
英文名: 2,7-naphthalenedisulfonic acid, 4-amino-3-((4-(aminosulfonyl)phenyl)azo)-6-((5-((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)-2-sulfophenyl)azo)-5-hydroxy-, trisodium salt
CAS: 75199-18-7
CID: 135666581
IUPAC 名称: trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate

分子属性

分子式: C26H15ClF2N9Na3O12S4
分子量: 916.1 g/mol
精确质量: 914.9072685 Da
单同位素质量: 914.9072685 Da
XLogP: 暂无
极性表面积: 399 Å²
氢键供体: 4
氢键受体: 23
可旋转键: 7
重原子数: 57
净电荷: 0
结构复杂度: 1800

结构标识

InChIKey: WAADIRALQLGNHV-UHFFFAOYSA-K
SMILES: C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=C(C=CC(=C4)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)N.[Na+].[Na+].[Na+]
InChI: InChI=1S/C26H18ClF2N9O12S4.3Na/c27-19-24(28)33-26(29)34-25(19)32-12-3-6-15(52(42,43)44)14(9-12)36-38-22-17(54(48,49)50)8-10-7-16(53(45,46)47)21(20(30)18(10)23(22)39)37-35-11-1-4-13(5-2-11)51(31,40)41;;;/h1-9,39H,30H2,(H2,31,40,41)(H,32,33,34)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3