EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00188711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00188711


InChI Key	XUTQHTZFMFGXDJ-UHFFFAOYSA-N
Smiles	Cn1c2c(n(CCN)cn2)c(=O)n(C)c1=O
InChI	InChI=1S/C9H13N5O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4,10H2,1-2H3

InChI Key

XUTQHTZFMFGXDJ-UHFFFAOYSA-N

Smiles

Cn1c2c(n(CCN)cn2)c(=O)n(C)c1=O

InChI

InChI=1S/C9H13N5O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4,10H2,1-2H3

Property Name	Value
Molecular Formula	C9H13N5O2
Molecular Weight	223.11
AlogP	-1.61
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	87.84
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H13N5O2

Molecular Weight

223.11

AlogP

-1.61

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

87.84

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	35206-02-1
NORMAN SUSDAT
PubChem	99619
ChemSpider	90002.0

Resources

Reference

CAS NUMBER

35206-02-1

NORMAN SUSDAT

PubChem

99619

ChemSpider

90002.0

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...

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Last update: Monday, 3 November 2025

1H-PURINE-2,6-DIONE, 7-(2-AMINOETHYL)-3,7-DIHYDRO-1,3-DIMETHYL- (9CI)

Structure

Physicochemical Descriptors

Cross References