SODIUM 4-[(2-BROMO-1-OXOALLYL)AMINO]-2-[[5-CARBAMOYL-1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-3-PYRIDYL]AZO]BENZENESULPHONATE

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

Structure

InChI Key VPKPYBGCJVNQID-UHFFFAOYSA-M
Smiles [Na+].O=C(N)C=1C(=O)N(C(O)=C(N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC(=O)C(Br)=C)C1C)CC
InChI
InChI=1/C18H18BrN5O7S.Na/c1-4-24-17(27)13(15(20)25)8(2)14(18(24)28)23-22-11-7-10(21-16(26)9(3)19)5-6-12(11)32(29,30)31;/h5-7,28H,3-4H2,1-2H3,(H2,20,25)(H,21,26)(H,29,30,31);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18BrN5O7S
Molecular Weight 548.99
AlogP -0.27
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 200.82
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 66693-28-5
NORMAN SUSDAT
CONTENTS