EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9PLD60N7SO
EPA CompTox	DTXSID90862811

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9PLD60N7SO

EPA CompTox

DTXSID90862811


InChI Key	BMQYVXCPAOLZOK-XINAWCOVSA-N
Smiles	O=C2N=C(/Nc1ncc(nc12)C(O)C(O)CO)N
InChI	InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1

InChI Key

BMQYVXCPAOLZOK-XINAWCOVSA-N

Smiles

O=C2N=C(/Nc1ncc(nc12)C(O)C(O)CO)N

InChI

InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1

Property Name	Value
Molecular Formula	C9H11N5O4
Molecular Weight	253.08
AlogP	-2.08
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	159.23
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H11N5O4

Molecular Weight

253.08

AlogP

-2.08

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

159.23

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2009-64-5
NORMAN SUSDAT
FDA SRS	9PLD60N7SO
PubChem	448839
ChemSpider	4300.0

Resources

Reference

CAS NUMBER

2009-64-5

NORMAN SUSDAT

FDA SRS

9PLD60N7SO

PubChem

448839

ChemSpider

4300.0

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

NEOPTERIN

Structure

Physicochemical Descriptors

Cross References