EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VUW2B9YR95
EPA CompTox	DTXSID10184648

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VUW2B9YR95

EPA CompTox

DTXSID10184648


InChI Key	GILZZWCROUGLIS-UHFFFAOYSA-N
Smiles	CC(=O)Nc1nc(=O)c2c([nH]1)n(cn2)C(=O)C
InChI	InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17)

InChI Key

GILZZWCROUGLIS-UHFFFAOYSA-N

Smiles

CC(=O)Nc1nc(=O)c2c([nH]1)n(cn2)C(=O)C

InChI

InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17)

Property Name	Value
Molecular Formula	C9H9N5O3
Molecular Weight	235.07
AlogP	0.8
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	113.49
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H9N5O3

Molecular Weight

235.07

AlogP

0.8

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

113.49

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3056-33-5
NORMAN SUSDAT
FDA SRS	VUW2B9YR95
PubChem	76461
ChemSpider	68933.0

Resources

Reference

CAS NUMBER

3056-33-5

NORMAN SUSDAT

FDA SRS

VUW2B9YR95

PubChem

76461

ChemSpider

68933.0

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

N2,9-DIACETYLGUANINE

Structure

Physicochemical Descriptors

Cross References