EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AFP56R140L
EPA CompTox	DTXSID50157437

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AFP56R140L

EPA CompTox

DTXSID50157437


InChI Key	KSPYMJJKQMWWNB-UHFFFAOYSA-N
Smiles	Nc1nc2c([nH]1)n(CC1CC1)c(=O)n(CC1CC1)c2=O
InChI	InChI=1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)

InChI Key

KSPYMJJKQMWWNB-UHFFFAOYSA-N

Smiles

Nc1nc2c([nH]1)n(CC1CC1)c(=O)n(CC1CC1)c2=O

InChI

InChI=1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)

Property Name	Value
Molecular Formula	C13H17N5O2
Molecular Weight	275.14
AlogP	0.12
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	99.43
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H17N5O2

Molecular Weight

275.14

AlogP

0.12

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

99.43

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	132210-43-6
NORMAN SUSDAT
FDA SRS	AFP56R140L
PubChem	71356
ChemSpider	64456.0

Resources

Reference

CAS NUMBER

132210-43-6

NORMAN SUSDAT

FDA SRS

AFP56R140L

PubChem

71356

ChemSpider

64456.0

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

CIPAMFYLLINE

Structure

Physicochemical Descriptors

Cross References