EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U6Q8Z01514
EPA CompTox	DTXSID5046487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U6Q8Z01514

EPA CompTox

DTXSID5046487


InChI Key	WOZSCQDILHKSGG-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc12)OCOC(=O)C(C)(C)C
InChI	InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)

InChI Key

WOZSCQDILHKSGG-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc12)OCOC(=O)C(C)(C)C

InChI

InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)

Property Name	Value
Molecular Formula	C20H32N5O8P1
Molecular Weight	501.2
AlogP	2.7
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	166.98
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H32N5O8P1

Molecular Weight

501.2

AlogP

2.7

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

166.98

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	142340-99-6
NORMAN SUSDAT
FDA SRS	U6Q8Z01514
PubChem	60871
ChemSpider	54855.0

Resources

Reference

CAS NUMBER

142340-99-6

NORMAN SUSDAT

FDA SRS

U6Q8Z01514

PubChem

60871

ChemSpider

54855.0

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

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Structure

Physicochemical Descriptors

Cross References