EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SU17H31P26

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SU17H31P26


InChI Key	RRBSZTYIWIHPST-UHFFFAOYSA-N
Smiles	Cn1cnc2n(C)c(=O)n(CC(O)CO)c(=O)c12
InChI	InChI=1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3

InChI Key

RRBSZTYIWIHPST-UHFFFAOYSA-N

Smiles

Cn1cnc2n(C)c(=O)n(CC(O)CO)c(=O)c12

InChI

InChI=1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C10H14N4O4
Molecular Weight	254.1
AlogP	-2.21
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	102.28
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H14N4O4

Molecular Weight

254.1

AlogP

-2.21

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

102.28

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13460-96-3
NORMAN SUSDAT
FDA SRS	SU17H31P26
PubChem	101172
ChemSpider	91410.0

Resources

Reference

CAS NUMBER

13460-96-3

NORMAN SUSDAT

FDA SRS

SU17H31P26

PubChem

101172

ChemSpider

91410.0

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

THEOCARDINE

Structure

Physicochemical Descriptors

Cross References