EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J8CU65N7UW
EPA CompTox	DTXSID20166410

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J8CU65N7UW

EPA CompTox

DTXSID20166410


InChI Key	HEOWZFHIJSYJIC-UHFFFAOYSA-N
Smiles	Cn1cnc2c1n(C)c(=O)[nH]c2=O
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)

InChI Key

HEOWZFHIJSYJIC-UHFFFAOYSA-N

Smiles

Cn1cnc2c1n(C)c(=O)[nH]c2=O

InChI

InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)

Property Name	Value
Molecular Formula	C7H8N4O2
Molecular Weight	180.06
AlogP	-0.63
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	72.94
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H8N4O2

Molecular Weight

180.06

AlogP

-0.63

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

72.94

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	15837-08-8
NORMAN SUSDAT
FDA SRS	J8CU65N7UW
PubChem	85135
ChemSpider	76783.0

Resources

Reference

CAS NUMBER

15837-08-8

NORMAN SUSDAT

FDA SRS

J8CU65N7UW

PubChem

85135

ChemSpider

76783.0

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

3,9-DIHYDRO-3,9-DIMETHYL-1H-PURINE-2,6-DIONE

Structure

Physicochemical Descriptors

Cross References