1H-PYRAZOLE-3-CARBOXYLIC ACID, 5-HYDROXY-4-[[5-[[4-[5-HYDROXY-3-METHYL-4-[[2-SULFO-5-[(2,5,6-TRICHLORO-4-PYRIMIDINYL)AMINO]PHENYL]AZO]-1H-PYRAZOL-1-YL]BENZOYL]AMINO]-2-SULFOPHENYL]AZO]-1-(4-SULFOPHENYL)-, TETRASODIUM SALT

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

Structure

InChI Key WCXQZZXTQJGZCA-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(O)=C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC(=O)C3=CC=C(C=C3)N4N=C(C(N=NC5=CC(=CC=C5S(=O)(=O)[O-])NC=6N=C(Cl)N=C(Cl)C6Cl)=C4O)C)C7=CC=C(C=C7)S(=O)(=O)[O-]
InChI
InChI=1/C37H25Cl3N12O14S3.4Na/c1-16-28(47-45-23-14-18(4-12-25(23)68(61,62)63)41-32-27(38)31(39)43-37(40)44-32)34(54)51(49-16)20-6-2-17(3-7-20)33(53)42-19-5-13-26(69(64,65)66)24(15-19)46-48-29-30(36(56)57)50-52(35(29)55)21-8-10-22(11-9-21)67(58,59)60;;;;/h2-15,54-55H,1H3,(H,42,53)(H,56,57)(H,41,43,44)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H25Cl3N12O14S3
Molecular Weight 1149.91
AlogP -7.71
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 407.41
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 70210-12-7
NORMAN SUSDAT
CONTENTS