EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4LXY3IDC5Z
EPA CompTox	DTXSID70202372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4LXY3IDC5Z

EPA CompTox

DTXSID70202372


InChI Key	FMPVXDGAZOSEMT-UHFFFAOYSA-N
Smiles	Cc1c(C)nc2c(=O)[nH]c(=S)[nH]c2n1
InChI	InChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)

InChI Key

FMPVXDGAZOSEMT-UHFFFAOYSA-N

Smiles

Cc1c(C)nc2c(=O)[nH]c(=S)[nH]c2n1

InChI

InChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)

Property Name	Value
Molecular Formula	C8H8N4O1S1
Molecular Weight	208.04
AlogP	1.03
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	71.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H8N4O1S1

Molecular Weight

208.04

AlogP

1.03

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

71.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	54030-51-2
NORMAN SUSDAT
FDA SRS	4LXY3IDC5Z
PubChem	5355833
ChemSpider	4511722.0

Resources

Reference

CAS NUMBER

54030-51-2

NORMAN SUSDAT

FDA SRS

4LXY3IDC5Z

PubChem

5355833

ChemSpider

4511722.0

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

2,3-DIHYDRO-6,7-DIMETHYL-2-THIOXO-1H-PTERIDIN-4-ONE

Structure

Physicochemical Descriptors

Cross References