EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GHW4K82JY8
EPA CompTox	DTXSID40239892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GHW4K82JY8

EPA CompTox

DTXSID40239892


InChI Key	AGEPYGNRWZRUOT-UHFFFAOYSA-N
Smiles	Nc1nc2ncnc2c([nH]1)SCCC(=O)O
InChI	InChI=1S/C8H9N5O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)

InChI Key

AGEPYGNRWZRUOT-UHFFFAOYSA-N

Smiles

Nc1nc2ncnc2c([nH]1)SCCC(=O)O

InChI

InChI=1S/C8H9N5O2S/c9-8-12-6-5(10-3-11-6)7(13-8)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)

Property Name	Value
Molecular Formula	C8H9N5O2S1
Molecular Weight	239.05
AlogP	0.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	118.51
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H9N5O2S1

Molecular Weight

239.05

AlogP

0.33

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

118.51

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	93919-44-9
NORMAN SUSDAT
FDA SRS	GHW4K82JY8
PubChem	3022926
ChemSpider	2289294.0

Resources

Reference

CAS NUMBER

93919-44-9

NORMAN SUSDAT

FDA SRS

GHW4K82JY8

PubChem

3022926

ChemSpider

2289294.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-((2-AMINO-1H-PURIN-6-YL)THIO)PROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References