EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50870199

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50870199


InChI Key	JJLWXCPEQYXFFT-UHFFFAOYSA-N
Smiles	Nc1nc(Sc2ccccc2)c2ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c2n1
InChI	InChI=1S/C18H18F6N5O4PS/c19-17(20,21)8-32-34(30,33-9-18(22,23)24)11-31-7-6-29-10-26-13-14(29)27-16(25)28-15(13)35-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,25,27,28)

InChI Key

JJLWXCPEQYXFFT-UHFFFAOYSA-N

Smiles

Nc1nc(Sc2ccccc2)c2ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c2n1

InChI

InChI=1S/C18H18F6N5O4PS/c19-17(20,21)8-32-34(30,33-9-18(22,23)24)11-31-7-6-29-10-26-13-14(29)27-16(25)28-15(13)35-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H2,25,27,28)

Property Name	Value
Molecular Formula	C18H18F6N5O4PS
Molecular Weight	545.07
AlogP	4.72
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	115.11
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C18H18F6N5O4PS

Molecular Weight

545.07

AlogP

4.72

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

115.11

Heavy Atoms

35.0

Resources	Reference
NORMAN SUSDAT
PubChem	213052

Resources

Reference

NORMAN SUSDAT

PubChem

213052

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

BIS(2,2,2-TRIFLUOROETHYL) ({2-[2-AMINO-6-(PHENYLSULFANYL)-9H-PURIN-9-YL]ETHOXY}METHYL)PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References