EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90173757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90173757


InChI Key	MXSMRDDXWJSGMC-UHFFFAOYSA-N
Smiles	CC(=O)Nc1nc(=O)c2c([nH]1)nc[nH]2
InChI	InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)

InChI Key

MXSMRDDXWJSGMC-UHFFFAOYSA-N

Smiles

CC(=O)Nc1nc(=O)c2c([nH]1)nc[nH]2

InChI

InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)

Property Name	Value
Molecular Formula	C7H7N5O2
Molecular Weight	193.06
AlogP	0.67
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	107.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H7N5O2

Molecular Weight

193.06

AlogP

0.67

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

107.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	19962-37-9
NORMAN SUSDAT
PubChem	88319
ChemSpider	79677.0

Resources

Reference

CAS NUMBER

19962-37-9

NORMAN SUSDAT

PubChem

88319

ChemSpider

79677.0

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

N-(6,7-DIHYDRO-6-OXO-1H-PURIN-2-YL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References