EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90877223

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90877223


InChI Key	HPOCGNHBIFZCAN-UHFFFAOYSA-N
Smiles	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
InChI	InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)

InChI Key

HPOCGNHBIFZCAN-UHFFFAOYSA-N

Smiles

COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O

InChI

InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)

Property Name	Value
Molecular Formula	C13H16N4O3
Molecular Weight	276.12
AlogP	0.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	117.97
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H16N4O3

Molecular Weight

276.12

AlogP

0.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

117.97

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	21253-58-7
NORMAN SUSDAT
PubChem	10423570
ChemSpider	8598998.0

Resources

Reference

CAS NUMBER

21253-58-7

NORMAN SUSDAT

PubChem

10423570

ChemSpider

8598998.0

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...

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Last update: Monday, 3 November 2025

2,4-NH2PYRIMIDINE,5(35MEO-4-OH)BENZYL

Structure

Physicochemical Descriptors

Cross References