EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2421HMY9N6
EPA CompTox	DTXSID6045743

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2421HMY9N6

EPA CompTox

DTXSID6045743


InChI Key	HOGVTUZUJGHKPL-HTVVRFAVSA-N
Smiles	Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
InChI	InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1

InChI Key

HOGVTUZUJGHKPL-HTVVRFAVSA-N

Smiles

Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23

InChI

InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1

Property Name	Value
Molecular Formula	C13H16N6O4
Molecular Weight	320.12
AlogP	-1.68
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	139.75
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H16N6O4

Molecular Weight

320.12

AlogP

-1.68

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

139.75

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	35943-35-2
NORMAN SUSDAT
FDA SRS	2421HMY9N6
PubChem	65399

Resources

Reference

CAS NUMBER

35943-35-2

NORMAN SUSDAT

FDA SRS

2421HMY9N6

PubChem

65399

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

TRICIRIBINE

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