EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XR11PF6TYR
EPA CompTox	DTXSID20200949

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XR11PF6TYR

EPA CompTox

DTXSID20200949


InChI Key	GLKCOBIIZKYKFN-UHFFFAOYSA-N
Smiles	C1=NC2=C(NC1=O)NC(=NC2=O)N
InChI	InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)

InChI Key

GLKCOBIIZKYKFN-UHFFFAOYSA-N

Smiles

C1=NC2=C(NC1=O)NC(=NC2=O)N

InChI

InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)

Property Name	Value
Molecular Formula	C6H5N5O2
Molecular Weight	179.04
AlogP	-0.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Polar Surface Area	118.77
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H5N5O2

Molecular Weight

179.04

AlogP

-0.76

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Polar Surface Area

118.77

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	529-69-1
NORMAN SUSDAT
FDA SRS	XR11PF6TYR
PubChem	10729
ChemSpider	10277.0

Resources

Reference

CAS NUMBER

529-69-1

NORMAN SUSDAT

FDA SRS

XR11PF6TYR

PubChem

10729

ChemSpider

10277.0

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

ISOXANTHOPTERIN

Structure

Physicochemical Descriptors

Cross References