EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	85MA24E1NH
EPA CompTox	DTXSID40176894

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

85MA24E1NH

EPA CompTox

DTXSID40176894


InChI Key	HNXQXTQTPAJEJL-UHFFFAOYSA-N
Smiles	Nc1nc(=O)c2nccnc2[nH]1
InChI	InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)

InChI Key

HNXQXTQTPAJEJL-UHFFFAOYSA-N

Smiles

Nc1nc(=O)c2nccnc2[nH]1

InChI

InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)

Property Name	Value
Molecular Formula	C6H5N5O1
Molecular Weight	163.05
AlogP	-0.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Polar Surface Area	98.54
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H5N5O1

Molecular Weight

163.05

AlogP

-0.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Polar Surface Area

98.54

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2236-60-4
NORMAN SUSDAT
FDA SRS	85MA24E1NH
PubChem	73000
ChemSpider	65806.0

Resources

Reference

CAS NUMBER

2236-60-4

NORMAN SUSDAT

FDA SRS

85MA24E1NH

PubChem

73000

ChemSpider

65806.0

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...

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Last update: Monday, 3 November 2025

2-AMINO-4-HYDROXYPTERIDINE

Structure

Physicochemical Descriptors

Cross References