EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40864406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40864406


InChI Key	WMCMJIGLYZDKRN-UHFFFAOYSA-N
Smiles	Cn1c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2c(=O)n(C)c1=O
InChI	InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3

InChI Key

WMCMJIGLYZDKRN-UHFFFAOYSA-N

Smiles

Cn1c2ncn(CCNCC(O)c3ccc(O)c(O)c3)c2c(=O)n(C)c1=O

InChI

InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3

Property Name	Value
Molecular Formula	C17H21N5O5
Molecular Weight	375.15
AlogP	-0.83
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	134.54
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C17H21N5O5

Molecular Weight

375.15

AlogP

-0.83

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

134.54

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	13460-98-5
NORMAN SUSDAT
PubChem	71857
ChemSpider	64874.0

Resources

Reference

CAS NUMBER

13460-98-5

NORMAN SUSDAT

PubChem

71857

ChemSpider

64874.0

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

7-(2-{[2-(3,4-DIHYDROXYPHENYL)-2-HYDROXYETHYL]AMINO}ETHYL)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE

Structure

Physicochemical Descriptors

Cross References