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72379-43-2 | 2-Naphthalenesulfonicacid,6-amino-3-[2-[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-,sodium salt (1:2)
CAS No: 72379-43-2 Catalog No: AG005HZ6 MDL No:
Product Description
Catalog Number:
AG005HZ6
Chemical Name:
2-Naphthalenesulfonicacid,6-amino-3-[2-[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-,sodium salt (1:2)
CAS Number:
72379-43-2
Molecular Formula:
C20H11ClF2N6Na2O7S2
Molecular Weight:
630.8967
IUPAC Name:
disodium;6-amino-3-[[4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
InChI:
InChI=1S/C20H13ClF2N6O7S2.2Na/c21-15-18(22)26-20(23)27-19(15)25-10-3-4-12(13(7-10)37(31,32)33)28-29-16-14(38(34,35)36)5-8-1-2-9(24)6-11(8)17(16)30;;/h1-7,30H,24H2,(H,25,26,27)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChI Key:
JLUPQARFMIVFGM-UHFFFAOYSA-L
SMILES:
Fc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])N=Nc2c(O)c3cc(N)ccc3cc2S(=O)(=O)[O-])c(c(n1)F)Cl.[Na+].[Na+]
EC Number:
276-620-2
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
629.958g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
630.889g/mol
Monoisotopic Mass:
629.958g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
240A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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