SODIUM 5,6-DICHLORO-2-[(1,3-DIETHYLTETRAHYDRO-4,6-DIOXO-2-THIOXO-(2H)-PYRIMIDIN-5-YLIDENE)ETHYLIDENE]-3-ETHYL-2,3-DIHYDRO-1H-BENZIMIDAZOLE-1-BUTANESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key KHDKWJBBMBVSON-JMIUGGIZSA-N
Smiles [Na+].CCN1C(=S)N(CC)C(=O)C(=CC=C/2N(CC)c3cc(Cl)c(Cl)cc3N2CCCC[S]([O-])(=O)=O)C1=O
InChI
InChI=1S/C23H28Cl2N4O5S2/c1-4-26-18-13-16(24)17(25)14-19(18)29(11-7-8-12-36(32,33)34)20(26)10-9-15-21(30)27(5-2)23(35)28(6-3)22(15)31/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,32,33,34)/b20-10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28Cl2N4O5S2
Molecular Weight 574.09
AlogP 4.07
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 101.47
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 65294-03-3
NORMAN SUSDAT
CONTENTS