EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F4YU4LON7I
EPA CompTox	DTXSID5052757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F4YU4LON7I

EPA CompTox

DTXSID5052757


InChI Key	JFVZFKDSXNQEJW-CQSZACIVSA-N
Smiles	CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C
InChI	InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1

InChI Key

JFVZFKDSXNQEJW-CQSZACIVSA-N

Smiles

CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C

InChI

InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1

Property Name	Value
Molecular Formula	C19H30N5O10P1
Molecular Weight	519.17
AlogP	3.04
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	185.44
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C19H30N5O10P1

Molecular Weight

519.17

AlogP

3.04

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

185.44

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	201341-05-1
NORMAN SUSDAT
FDA SRS	F4YU4LON7I
PubChem	5481350
ChemSpider	4587262.0

Resources

Reference

CAS NUMBER

201341-05-1

NORMAN SUSDAT

FDA SRS

F4YU4LON7I

PubChem

5481350

ChemSpider

4587262.0

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

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