EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60155409

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60155409


InChI Key	KCFIDDRVZLDJEY-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)CCC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChI	InChI=1S/C17H25N5O5/c1-5-21(6-2)12(23)7-8-13(24)27-10-9-22-11-18-15-14(22)16(25)20(4)17(26)19(15)3/h11H,5-10H2,1-4H3

InChI Key

KCFIDDRVZLDJEY-UHFFFAOYSA-N

Smiles

CCN(CC)C(=O)CCC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C

InChI

InChI=1S/C17H25N5O5/c1-5-21(6-2)12(23)7-8-13(24)27-10-9-22-11-18-15-14(22)16(25)20(4)17(26)19(15)3/h11H,5-10H2,1-4H3

Property Name	Value
Molecular Formula	C17H25N5O5
Molecular Weight	379.19
AlogP	-0.37
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	8.0
Polar Surface Area	108.43
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C17H25N5O5

Molecular Weight

379.19

AlogP

-0.37

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

8.0

Polar Surface Area

108.43

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	12712-75-3
NORMAN SUSDAT
PubChem	83027
ChemSpider	74905.0

Resources

Reference

CAS NUMBER

12712-75-3

NORMAN SUSDAT

PubChem

83027

ChemSpider

74905.0

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-(1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-7H-PURIN-7-YL)ETHYL 4-(DIETHYLAMINO)-4-OXOBUTYRATE

Structure

Physicochemical Descriptors

Cross References