EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V66551EU1R
EPA CompTox	DTXSID70152282

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V66551EU1R

EPA CompTox

DTXSID70152282


InChI Key	VURKRJGMSKJIQX-UHFFFAOYSA-N
Smiles	C1=NC2=C(C(=O)N=C(N2)N)NC1=O
InChI	InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)

InChI Key

VURKRJGMSKJIQX-UHFFFAOYSA-N

Smiles

C1=NC2=C(C(=O)N=C(N2)N)NC1=O

InChI

InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)

Property Name	Value
Molecular Formula	C6H5N5O2
Molecular Weight	179.04
AlogP	-1.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Polar Surface Area	118.51
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H5N5O2

Molecular Weight

179.04

AlogP

-1.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Polar Surface Area

118.51

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	119-44-8
NORMAN SUSDAT
FDA SRS	V66551EU1R
PubChem	8397
ChemSpider	8091.0

Resources

Reference

CAS NUMBER

119-44-8

NORMAN SUSDAT

FDA SRS

V66551EU1R

PubChem

8397

ChemSpider

8091.0

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

XANTHOPTERIN

Structure

Physicochemical Descriptors

Cross References