EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GXT25D5DS0
EPA CompTox	DTXSID8045224

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GXT25D5DS0

EPA CompTox

DTXSID8045224


InChI Key	REZGGXNDEMKIQB-UHFFFAOYSA-N
Smiles	CCCOC1=CC=CC=C1C2=NC(=O)C3=NNNC3=N2
InChI	InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)

InChI Key

REZGGXNDEMKIQB-UHFFFAOYSA-N

Smiles

CCCOC1=CC=CC=C1C2=NC(=O)C3=NNNC3=N2

InChI

InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)

Property Name	Value
Molecular Formula	C13H13N5O2
Molecular Weight	271.11
AlogP	1.91
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	96.81
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H13N5O2

Molecular Weight

271.11

AlogP

1.91

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

96.81

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	37762-06-4
NORMAN SUSDAT
FDA SRS	GXT25D5DS0
PubChem	5722
ChemSpider	5520.0

Resources

Reference

CAS NUMBER

37762-06-4

NORMAN SUSDAT

FDA SRS

GXT25D5DS0

PubChem

5722

ChemSpider

5520.0

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

ZAPRINAST

Structure

Physicochemical Descriptors

Cross References