EcoDrugPlus


Synonyms	9-(1,2-Dihydroxypropyl)Adenine S-Dihydroxypropyladenine
Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

9-(1,2-Dihydroxypropyl)Adenine

S-Dihydroxypropyladenine

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	GSLQFBVNOFBPRJ-YFKPBYRVSA-N
Smiles	Nc1ncnc2c1ncn2C[C@H](O)CO
InChI	InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m0/s1

InChI Key

GSLQFBVNOFBPRJ-YFKPBYRVSA-N

Smiles

Nc1ncnc2c1ncn2C[C@H](O)CO

InChI

InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m0/s1

Property Name	Value
Molecular Formula	C8H11N5O2
Molecular Weight	209.21
AlogP	-1.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	110.08
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H11N5O2

Molecular Weight

209.21

AlogP

-1.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

110.08

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

15.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Human parainfluenza virus 3	250000	-	-	-	-
Mammalian orthoreovirus 1	250000	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Human parainfluenza virus 3

250000

Mammalian orthoreovirus 1

250000

Resources	Reference
ChEMBL	CHEMBL494759
PubChem	73124
SureChEMBL	SCHEMBL936286
ZINC	ZINC00370772

Resources

Reference

ChEMBL

PubChem

SureChEMBL

ZINC

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...

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Last update: Monday, 3 November 2025

(S)-DHPA

Structure

Physicochemical Descriptors

Pharmacology

Cross References