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Reference substances

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General information

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Reference substance information

IUPAC name:
Sodium 3-(5-(4,6-difluoropyrimidin-2-ylamino)-2-sulfonato phenylazo)-5-(4-fluoro-6-morpholin-4-yl-1,3,5-triazin-2-ylam ino)-4-hydroxy-2,7-naphthalenedisulfonate

CAS information

CAS number:
210476-15-6

Molecular and structural information

Molecular formula:
C27H21F3N10O11S3 . x Na
Molecular weight:
>= 815.7 - <= 880.6
SMILES notation:
C1(=C(C(=CC2=C1C(=CC(=C2)[S]([O-])(=O)=O)NC3=NC(=NC(=N3)F)N4CCOCC4)[S](=O)(=O)[O-])N=NC5=CC(=CC=C5[S](=O)(=O)[O-])NC6=NC(=CC(=N6)F)F)O.[Na+].[Na+].[Na+]
InChl:
InChI=1S/C27H21F3N10O11S3.3Na/c28-19-11-20(29)34-25(33-19)31-13-1-2-17(53(45,46)47)15(9-13)38-39-22-18(54(48,49)50)8-12-7-14(52(42,43)44)10-16(21(12)23(22)41)32-26-35-24(30)36-27(37-26)40-3-5-51-6-4-40;;;/h1-2,7-11,41H,3-6H2,(H,31,33,34)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,32,35,36,37);;;/q;3*+1/p-3/b39-38+;;;
Structural formula:
Chemical structure