EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2K3CSJ5RMU
EPA CompTox	DTXSID901019902

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2K3CSJ5RMU

EPA CompTox

DTXSID901019902


InChI Key	VYSCKHGOLQAMAT-KQYNXXCUSA-N
Smiles	[O-][N+]1=CN=C2C(N=CN2C3OC(CO)C(O)C3O)=C1N
InChI	InChI=1/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2

InChI Key

VYSCKHGOLQAMAT-KQYNXXCUSA-N

Smiles

[O-][N+]1=CN=C2C(N=CN2C3OC(CO)C(O)C3O)=C1N

InChI

InChI=1/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2

Property Name	Value
Molecular Formula	C10H14N5O5
Molecular Weight	283.09
AlogP	-2.74
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	153.59
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H14N5O5

Molecular Weight

283.09

AlogP

-2.74

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

153.59

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	146-92-9
NORMAN SUSDAT
FDA SRS	2K3CSJ5RMU

Resources

Reference

CAS NUMBER

146-92-9

NORMAN SUSDAT

FDA SRS

2K3CSJ5RMU

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

ADENOSINE N1-OXIDE

Structure

Physicochemical Descriptors

Cross References