EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2XLN4Y044H
EPA CompTox	DTXSID70236374

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2XLN4Y044H

EPA CompTox

DTXSID70236374


InChI Key	LZPZPHGJDAGEJZ-UHFFFAOYSA-N
Smiles	CNC(=O)c1cnn(c1)-c1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChI	InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)

InChI Key

LZPZPHGJDAGEJZ-UHFFFAOYSA-N

Smiles

CNC(=O)c1cnn(c1)-c1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1

InChI

InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)

Property Name	Value
Molecular Formula	C15H18N8O5
Molecular Weight	390.14
AlogP	-1.86
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	189.95
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C15H18N8O5

Molecular Weight

390.14

AlogP

-1.86

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

189.95

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	875148-45-1
NORMAN SUSDAT
FDA SRS	2XLN4Y044H
PubChem	219024
ChemSpider	189859.0

Resources

Reference

CAS NUMBER

875148-45-1

NORMAN SUSDAT

FDA SRS

2XLN4Y044H

PubChem

219024

ChemSpider

189859.0

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

LEXISCAN

Structure

Physicochemical Descriptors

Cross References