EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q6KTK8KQR2
EPA CompTox	DTXSID40167207

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q6KTK8KQR2

EPA CompTox

DTXSID40167207


InChI Key	NWJBWNIUGNXJGO-RPULLILYSA-N
Smiles	FC=1C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)N
InChI	InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1

InChI Key

NWJBWNIUGNXJGO-RPULLILYSA-N

Smiles

FC=1C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)N

InChI

InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1

Property Name	Value
Molecular Formula	C13H16F1N3O6
Molecular Weight	329.1
AlogP	-0.01
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	123.73
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H16F1N3O6

Molecular Weight

329.1

AlogP

-0.01

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

123.73

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	161599-46-8
NORMAN SUSDAT
FDA SRS	Q6KTK8KQR2
PubChem	11809635
ChemSpider	9984300.0

Resources

Reference

CAS NUMBER

161599-46-8

NORMAN SUSDAT

FDA SRS

Q6KTK8KQR2

PubChem

11809635

ChemSpider

9984300.0

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...

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Last update: Monday, 3 November 2025

2',3'-DI-O-ACETYL-5'-DEOXY-5-FLUOROCYTIDINE

Structure

Physicochemical Descriptors

Cross References