EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4N3GJ61NCZ
EPA CompTox	DTXSID4072944

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4N3GJ61NCZ

EPA CompTox

DTXSID4072944


InChI Key	SBEOUENSMWBHFN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCNc1ncnc2c1[nH]cn2
InChI	InChI=1S/C17H29N5/c1-2-3-4-5-6-7-8-9-10-11-12-18-16-15-17(20-13-19-15)22-14-21-16/h13-14H,2-12H2,1H3,(H2,18,19,20,21,22)

InChI Key

SBEOUENSMWBHFN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCNc1ncnc2c1[nH]cn2

InChI

InChI=1S/C17H29N5/c1-2-3-4-5-6-7-8-9-10-11-12-18-16-15-17(20-13-19-15)22-14-21-16/h13-14H,2-12H2,1H3,(H2,18,19,20,21,22)

Property Name	Value
Molecular Formula	C17H29N5
Molecular Weight	303.24
AlogP	4.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	66.49
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H29N5

Molecular Weight

303.24

AlogP

4.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

66.49

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	88166-55-6
NORMAN SUSDAT
FDA SRS	4N3GJ61NCZ
PubChem	101429
ChemSpider	91654.0

Resources

Reference

CAS NUMBER

88166-55-6

NORMAN SUSDAT

FDA SRS

4N3GJ61NCZ

PubChem

101429

ChemSpider

91654.0

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

1H-PURIN-6-AMINE, N-DODECYL-

Structure

Physicochemical Descriptors

Cross References