2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-6-[[5-[(5-CHLORO- 2,6-DIFLUORO-4-PYRIMIDINYL)AMINO]-2-SULFOPHENYL]AZO ]-5-HYDROXY-3-[[4-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENY L]AZO]-, LITHIUM SODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key VLRTWXZRPNQUPJ-QYTGOPKHSA-N
Smiles [Li+].[Li+].[Na+].[Na+].Nc1c(N=Nc2ccc(cc2)[S](=O)(=O)CCO[S]([O-])(=O)=O)c(cc3C=C(C(=N/Nc4cc(Nc5nc(F)nc(F)c5Cl)ccc4[S]([O-])(=O)=O)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C28H21ClF2N8O16S5/c29-21-26(30)34-28(31)35-27(21)33-14-3-6-17(57(43,44)45)16(11-14)37-39-24-19(59(49,50)51)10-12-9-18(58(46,47)48)23(22(32)20(12)25(24)40)38-36-13-1-4-15(5-2-13)56(41,42)8-7-55-60(52,53)54/h1-6,9-11,24H,7-8,32H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b38-36?,39-37+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21Cl1F2N8O16S5
Molecular Weight 957.93
AlogP 3.24
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 394.42
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 108624-00-6
NORMAN SUSDAT
CONTENTS