5-[5-(HEXAHYDRO-4,6-DIOXO-2-THIOXO-5-PYRIMIDINYL)PENTA-2,4-DIENYLIDENE]DIHYDRO-2-THIOXOPYRIMIDINE-4,6(1H,5H)-DIONE, MONOSODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890921

Structure

InChI Key YRBUWXHHQYZPHT-UHFFFAOYSA-N
Smiles [Na+].O=C1NC(=S)NC(=O)C1=CC=CC=CC2C(=O)NC(=S)NC2=O
InChI
InChI=1/C13H10N4O4S2.Na/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21;/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23);/q;+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10N4O4S2
Molecular Weight 373.0
AlogP -0.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 130.36
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 63870-35-9
NORMAN SUSDAT
CONTENTS