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

Structure

InChI Key PNPXOULPRKFFQJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC4C(=O)N(N=C4C)C5=CC=C(C=C5)S(=O)(=O)[O-])C(=C3)C)=CC=C1O
InChI
InChI=1/C31H26N6O7S.2Na/c1-17-14-20(4-11-26(17)33-32-22-6-13-28(38)25(16-22)31(40)41)21-5-12-27(18(2)15-21)34-35-29-19(3)36-37(30(29)39)23-7-9-24(10-8-23)45(42,43)44;;/h4-16,29,38H,1-3H3,(H,40,41)(H,42,43,44);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26N6O7S
Molecular Weight 670.12
AlogP -1.05
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 199.67
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 6420-03-7
NORMAN SUSDAT
PubChem 73437