EcoDrugPlus


Status
Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CJQ26KO7HP

Status

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CJQ26KO7HP


InChI Key	VPVOXUSPXFPWBN-VKHMYHEASA-N
Smiles	O=C1N=C(/NC=2NCC(=N/C1=2)C(=O)C(O)C)N
InChI	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1

InChI Key

VPVOXUSPXFPWBN-VKHMYHEASA-N

Smiles

O=C1N=C(/NC=2NCC(=N/C1=2)C(=O)C(O)C)N

InChI

InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1

Property Name	Value
Molecular Formula	C9H11N5O3
Molecular Weight	237.09
AlogP	-0.96
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	134.45
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H11N5O3

Molecular Weight

237.09

AlogP

-0.96

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

134.45

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	17094-01-8
NORMAN SUSDAT
FDA SRS	CJQ26KO7HP
PubChem	65253
ChemSpider	58746.0

Resources

Reference

CAS NUMBER

17094-01-8

NORMAN SUSDAT

FDA SRS

CJQ26KO7HP

PubChem

65253

ChemSpider

58746.0

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

SEPIAPTERIN

Structure

Physicochemical Descriptors

Cross References