EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4B15044GQZ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4B15044GQZ


InChI Key	XESARGFCSKSFID-FLLFQEBCSA-N
Smiles	C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NNC(=C2O)C(=O)N)O)O)O
InChI	InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1

InChI Key

XESARGFCSKSFID-FLLFQEBCSA-N

Smiles

C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NNC(=C2O)C(=O)N)O)O)O

InChI

InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1

Property Name	Value
Molecular Formula	C9H13N3O6
Molecular Weight	259.08
AlogP	-2.63
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	161.92
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H13N3O6

Molecular Weight

259.08

AlogP

-2.63

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

161.92

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	30868-30-5
NORMAN SUSDAT
FDA SRS	4B15044GQZ
PubChem	35595
ChemSpider	10570780.0

Resources

Reference

CAS NUMBER

30868-30-5

NORMAN SUSDAT

FDA SRS

4B15044GQZ

PubChem

35595

ChemSpider

10570780.0

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

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