EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C6JR3HAB96
EPA CompTox	DTXSID90175670

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C6JR3HAB96

EPA CompTox

DTXSID90175670


InChI Key	WJNGQIYEQLPJMN-IOSLPCCCSA-N
Smiles	CN1C=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
InChI	InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

InChI Key

WJNGQIYEQLPJMN-IOSLPCCCSA-N

Smiles

CN1C=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

InChI

InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

Property Name	Value
Molecular Formula	C11H14N4O5
Molecular Weight	282.1
AlogP	-2.26
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	122.63
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H14N4O5

Molecular Weight

282.1

AlogP

-2.26

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

122.63

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2140-73-0
NORMAN SUSDAT
FDA SRS	C6JR3HAB96

Resources

Reference

CAS NUMBER

2140-73-0

NORMAN SUSDAT

FDA SRS

C6JR3HAB96

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

1-METHYLINOSINE

Structure

Physicochemical Descriptors

Cross References