EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9G472X6RFB
EPA CompTox	DTXSID30222697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9G472X6RFB

EPA CompTox

DTXSID30222697


InChI Key	ULIQGBPQLPCTAJ-UHFFFAOYSA-N
Smiles	C(Sc1ncnc2c1[nH]cn2)c1ccccc1
InChI	InChI=1S/C12H10N4S/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)

InChI Key

ULIQGBPQLPCTAJ-UHFFFAOYSA-N

Smiles

C(Sc1ncnc2c1[nH]cn2)c1ccccc1

InChI

InChI=1S/C12H10N4S/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)

Property Name	Value
Molecular Formula	C12H10N4S1
Molecular Weight	242.06
AlogP	2.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	54.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H10N4S1

Molecular Weight

242.06

AlogP

2.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

54.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	724-34-5
NORMAN SUSDAT
FDA SRS	9G472X6RFB
PubChem	93558
ChemSpider	84458.0

Resources

Reference

CAS NUMBER

724-34-5

NORMAN SUSDAT

FDA SRS

9G472X6RFB

PubChem

93558

ChemSpider

84458.0

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

PURINE, 6-(BENZYLTHIO)-

Structure

Physicochemical Descriptors

Cross References