EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	489P6PEZ5N
EPA CompTox	DTXSID00202744

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

489P6PEZ5N

EPA CompTox

DTXSID00202744


InChI Key	VQPMXSMUUILNFZ-UHFFFAOYSA-N
Smiles	S=c1[nH]c2c([nH]cn2)c(=S)[nH]1
InChI	InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

InChI Key

VQPMXSMUUILNFZ-UHFFFAOYSA-N

Smiles

S=c1[nH]c2c([nH]cn2)c(=S)[nH]1

InChI

InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

Property Name	Value
Molecular Formula	C5H4N4S2
Molecular Weight	183.99
AlogP	0.93
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Polar Surface Area	54.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H4N4S2

Molecular Weight

183.99

AlogP

0.93

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Polar Surface Area

54.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5437-25-2
NORMAN SUSDAT
FDA SRS	489P6PEZ5N
PubChem	1268252
ChemSpider	11490.0

Resources

Reference

CAS NUMBER

5437-25-2

NORMAN SUSDAT

FDA SRS

489P6PEZ5N

PubChem

1268252

ChemSpider

11490.0

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

2,6-DITHIOPURINE

Structure

Physicochemical Descriptors

Cross References