EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0L9766EW9W
EPA CompTox	DTXSID90949075

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0L9766EW9W

EPA CompTox

DTXSID90949075


InChI Key	WVGPGNPCZPYCLK-WOUKDFQISA-N
Smiles	OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1O
InChI	InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3

InChI Key

WVGPGNPCZPYCLK-WOUKDFQISA-N

Smiles

OCC1OC(N2C=NC=3C2=NC=NC3N(C)C)C(O)C1O

InChI

InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3

Property Name	Value
Molecular Formula	C12H17N5O4
Molecular Weight	295.13
AlogP	-1.5
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	116.76
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H17N5O4

Molecular Weight

295.13

AlogP

-1.5

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

116.76

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2620-62-4
NORMAN SUSDAT
FDA SRS	0L9766EW9W
PubChem	440004

Resources

Reference

CAS NUMBER

2620-62-4

NORMAN SUSDAT

FDA SRS

0L9766EW9W

PubChem

440004

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

N,N-DIMETHYLADENOSINE

Structure

Physicochemical Descriptors

Cross References