EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	02YX82IHZ5
EPA CompTox	DTXSID50175671

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

02YX82IHZ5

EPA CompTox

DTXSID50175671


InChI Key	FPUGCISOLXNPPC-IOSLPCCCSA-N
Smiles	COC1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O
InChI	InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)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

FPUGCISOLXNPPC-IOSLPCCCSA-N

Smiles

COC1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O

InChI

InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)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	C11H15N5O4
Molecular Weight	281.11
AlogP	-1.33
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	128.54
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H15N5O4

Molecular Weight

281.11

AlogP

-1.33

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

128.54

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2140-79-6
NORMAN SUSDAT
FDA SRS	02YX82IHZ5
PubChem	102213
ChemSpider	92344.0

Resources

Reference

CAS NUMBER

2140-79-6

NORMAN SUSDAT

FDA SRS

02YX82IHZ5

PubChem

102213

ChemSpider

92344.0

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

2'-O-METHYLADENOSINE

Structure

Physicochemical Descriptors

Cross References