EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XE4J534EF3
EPA CompTox	DTXSID50212631

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XE4J534EF3

EPA CompTox

DTXSID50212631


InChI Key	JHEKNTQSGTVPAO-UHFFFAOYSA-N
Smiles	Nc1nc(=O)c2c([nH]c(=S)[nH]2)[nH]1
InChI	InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)

InChI Key

JHEKNTQSGTVPAO-UHFFFAOYSA-N

Smiles

Nc1nc(=O)c2c([nH]c(=S)[nH]2)[nH]1

InChI

InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)

Property Name	Value
Molecular Formula	C5H5N5O1S1
Molecular Weight	183.02
AlogP	-0.24
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Polar Surface Area	101.44
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C5H5N5O1S1

Molecular Weight

183.02

AlogP

-0.24

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Polar Surface Area

101.44

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6324-72-7
NORMAN SUSDAT
FDA SRS	XE4J534EF3
PubChem	2725005
ChemSpider	2007117.0

Resources

Reference

CAS NUMBER

6324-72-7

NORMAN SUSDAT

FDA SRS

XE4J534EF3

PubChem

2725005

ChemSpider

2007117.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINO-1,7,8,9-TETRAHYDRO-2-THIOXO-6H-PURIN-6-ONE

Structure

Physicochemical Descriptors

Cross References