EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	649SA4S2CV
EPA CompTox	DTXSID20239658

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

649SA4S2CV

EPA CompTox

DTXSID20239658


InChI Key	BVIAOQMSVZHOJM-UHFFFAOYSA-N
Smiles	CN(C)c1ncnc2c1[nH]cn2
InChI	InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)

InChI Key

BVIAOQMSVZHOJM-UHFFFAOYSA-N

Smiles

CN(C)c1ncnc2c1[nH]cn2

InChI

InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)

Property Name	Value
Molecular Formula	C7H9N5
Molecular Weight	163.09
AlogP	0.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	57.7
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H9N5

Molecular Weight

163.09

AlogP

0.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

57.7

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	938-55-6
NORMAN SUSDAT
FDA SRS	649SA4S2CV
PubChem	3134
ChemSpider	3022.0

Resources

Reference

CAS NUMBER

938-55-6

NORMAN SUSDAT

FDA SRS

649SA4S2CV

PubChem

3134

ChemSpider

3022.0

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

N(6),N(6)-DIMETHYLADENINE

Structure

Physicochemical Descriptors

Cross References