EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2MP2H1GQ03
EPA CompTox	DTXSID30175896

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2MP2H1GQ03

EPA CompTox

DTXSID30175896


InChI Key	YRTMGQYDLITGNA-UHFFFAOYSA-N
Smiles	COc1cc2ncnc(N3CCN(CC3)C(=O)OCC(C)(C)O)c2cc1OC
InChI	InChI=1S/C19H26N4O5/c1-19(2,25)11-28-18(24)23-7-5-22(6-8-23)17-13-9-15(26-3)16(27-4)10-14(13)20-12-21-17/h9-10,12,25H,5-8,11H2,1-4H3

InChI Key

YRTMGQYDLITGNA-UHFFFAOYSA-N

Smiles

COc1cc2ncnc(N3CCN(CC3)C(=O)OCC(C)(C)O)c2cc1OC

InChI

InChI=1S/C19H26N4O5/c1-19(2,25)11-28-18(24)23-7-5-22(6-8-23)17-13-9-15(26-3)16(27-4)10-14(13)20-12-21-17/h9-10,12,25H,5-8,11H2,1-4H3

Property Name	Value
Molecular Formula	C19H26N4O5
Molecular Weight	390.19
AlogP	1.68
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	97.25
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H26N4O5

Molecular Weight

390.19

AlogP

1.68

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

97.25

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	21560-59-8
NORMAN SUSDAT
FDA SRS	2MP2H1GQ03

Resources

Reference

CAS NUMBER

21560-59-8

NORMAN SUSDAT

FDA SRS

2MP2H1GQ03

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

HOQUIZIL

Structure

Physicochemical Descriptors

Cross References