EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L8YQ8Z3T9T

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L8YQ8Z3T9T


InChI Key	OBZJZDHRXBKKTJ-JTFADIMSSA-N
Smiles	c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N
InChI	InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1

InChI Key

OBZJZDHRXBKKTJ-JTFADIMSSA-N

Smiles

c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N

InChI

InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1

Property Name	Value
Molecular Formula	C12H15N5O5
Molecular Weight	309.11
AlogP	-1.49
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	170.73
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H15N5O5

Molecular Weight

309.11

AlogP

-1.49

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

170.73

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	18417-89-5
NORMAN SUSDAT
FDA SRS	L8YQ8Z3T9T
PubChem	14978
ChemSpider	14261.0

Resources

Reference

CAS NUMBER

18417-89-5

NORMAN SUSDAT

FDA SRS

L8YQ8Z3T9T

PubChem

14978

ChemSpider

14261.0

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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Structure

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