EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L6V4Z7SX7S
EPA CompTox	DTXSID60168837

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L6V4Z7SX7S

EPA CompTox

DTXSID60168837


InChI Key	VUCZRCBQVXTIIV-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(Cn2cnc3N(C)C(=O)N(C)C(=O)c23)cc1
InChI	InChI=1S/C16H19N5O2/c1-18(2)12-7-5-11(6-8-12)9-21-10-17-14-13(21)15(22)20(4)16(23)19(14)3/h5-8,10H,9H2,1-4H3

InChI Key

VUCZRCBQVXTIIV-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(Cn2cnc3N(C)C(=O)N(C)C(=O)c23)cc1

InChI

InChI=1S/C16H19N5O2/c1-18(2)12-7-5-11(6-8-12)9-21-10-17-14-13(21)15(22)20(4)16(23)19(14)3/h5-8,10H,9H2,1-4H3

Property Name	Value
Molecular Formula	C16H19N5O2
Molecular Weight	313.15
AlogP	0.55
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	65.06
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H19N5O2

Molecular Weight

313.15

AlogP

0.55

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

65.06

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1703-48-6
NORMAN SUSDAT
FDA SRS	L6V4Z7SX7S

Resources

Reference

CAS NUMBER

1703-48-6

NORMAN SUSDAT

FDA SRS

L6V4Z7SX7S

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

DIMABEFYLLINE

Structure

Physicochemical Descriptors

Cross References