EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	HXRMXCGDMFVKRX-UHFFFAOYSA-N
Smiles	C12=C(N=C(N=C1N=C3C(=N2)C(=O)NC(=N3)N)N)N
InChI	InChI=1S/C8H7N9O/c9-3-1-4(15-7(10)13-3)14-5-2(12-1)6(18)17-8(11)16-5/h(H7,9,10,11,13,14,15,16,17,18)

InChI Key

HXRMXCGDMFVKRX-UHFFFAOYSA-N

Smiles

C12=C(N=C(N=C1N=C3C(=N2)C(=O)NC(=N3)N)N)N

InChI

InChI=1S/C8H7N9O/c9-3-1-4(15-7(10)13-3)14-5-2(12-1)6(18)17-8(11)16-5/h(H7,9,10,11,13,14,15,16,17,18)

Property Name	Value
Molecular Formula	C8H7N9O
Molecular Weight	245.08
AlogP	-1.69
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Polar Surface Area	177.82
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C8H7N9O

Molecular Weight

245.08

AlogP

-1.69

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Polar Surface Area

177.82

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	335356-94-0
NORMAN SUSDAT
PubChem	135414252

Resources

Reference

CAS NUMBER

335356-94-0

NORMAN SUSDAT

PubChem

135414252

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...

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Last update: Monday, 3 November 2025

2,6,8-TRIAMINO-PYRIMIDO(5,4-G)PTERIDINE-4(1H)-ONE

Structure

Physicochemical Descriptors

Cross References