DISODIUM N-[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRACENYL)AMINO]PHENYL]-N-(5-CHLORO-2,6-DIFLUORO-4-PYRIMIDINYL)-ß-ALANINATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890010

Structure

InChI Key IBGZZMMADFIRMG-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])CCN(C1=CC=C(C=C1)NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C=5N=C(F)N=C(F)C5Cl
InChI
InChI=1/C27H18ClF2N5O7S.2Na/c28-21-25(29)33-27(30)34-26(21)35(10-9-18(36)37)13-7-5-12(6-8-13)32-16-11-17(43(40,41)42)22(31)20-19(16)23(38)14-3-1-2-4-15(14)24(20)39;;/h1-8,11,32H,9-10,31H2,(H,36,37)(H,40,41,42);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H18ClF2N5O7S
Molecular Weight 673.02
AlogP -3.3
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 198.54
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 68957-40-4
NORMAN SUSDAT
PubChem 111892
CONTENTS