EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	634Z2VK3UQ
EPA CompTox	DTXSID20179308

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

634Z2VK3UQ

EPA CompTox

DTXSID20179308


InChI Key	WUUGFSXJNOTRMR-IOSLPCCCSA-N
Smiles	CSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O
InChI	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

InChI Key

WUUGFSXJNOTRMR-IOSLPCCCSA-N

Smiles

CSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O

InChI

InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

Property Name	Value
Molecular Formula	C11H15N5O3S1
Molecular Weight	297.09
AlogP	-0.61
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	119.31
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H15N5O3S1

Molecular Weight

297.09

AlogP

-0.61

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

119.31

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2457-80-9
NORMAN SUSDAT
FDA SRS	634Z2VK3UQ
PubChem	439176
ChemSpider	388321.0

Resources

Reference

CAS NUMBER

2457-80-9

NORMAN SUSDAT

FDA SRS

634Z2VK3UQ

PubChem

439176

ChemSpider

388321.0

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

5'-METHYLTHIOADENOSINE

Structure

Physicochemical Descriptors

Cross References