EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4Q86AH641A
EPA CompTox	DTXSID2023771

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4Q86AH641A

EPA CompTox

DTXSID2023771


InChI Key	WVXRAFOPTSTNLL-NKWVEPMBSA-N
Smiles	Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChI	InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1

InChI Key

WVXRAFOPTSTNLL-NKWVEPMBSA-N

Smiles

Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1

InChI

InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1

Property Name	Value
Molecular Formula	C10H13N5O2
Molecular Weight	235.11
AlogP	0.08
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	99.08
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H13N5O2

Molecular Weight

235.11

AlogP

0.08

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

99.08

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	4097-22-7
NORMAN SUSDAT
FDA SRS	4Q86AH641A
PubChem	20039
ChemSpider	18879.0

Resources

Reference

CAS NUMBER

4097-22-7

NORMAN SUSDAT

FDA SRS

4Q86AH641A

PubChem

20039

ChemSpider

18879.0

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',3'-DIDEOXYADENOSINE

Structure

Physicochemical Descriptors

Cross References