EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UU1TM1224D
EPA CompTox	DTXSID3058036

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UU1TM1224D

EPA CompTox

DTXSID3058036


InChI Key	JHIPUJPTQJYEQK-UHFFFAOYSA-N
Smiles	CNC(=O)C(=NOC)c1ccccc1CON=C(C)C(=NOC)C(C)=NOC
InChI	InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)

InChI Key

JHIPUJPTQJYEQK-UHFFFAOYSA-N

Smiles

CNC(=O)C(=NOC)c1ccccc1CON=C(C)C(=NOC)C(C)=NOC

InChI

InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)

Property Name	Value
Molecular Formula	C18H25N5O5
Molecular Weight	391.19
AlogP	1.7
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	115.46
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H25N5O5

Molecular Weight

391.19

AlogP

1.7

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

115.46

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	248593-16-0
NORMAN SUSDAT
FDA SRS	UU1TM1224D
PubChem	72980153
ChemSpider	28296306.0

Resources

Reference

CAS NUMBER

248593-16-0

NORMAN SUSDAT

FDA SRS

UU1TM1224D

PubChem

72980153

ChemSpider

28296306.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

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