EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L7995C4D7F

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L7995C4D7F


InChI Key	XOKJUSAYZUAMGJ-WOUKDFQISA-N
Smiles	c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N
InChI	InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

InChI Key

XOKJUSAYZUAMGJ-WOUKDFQISA-N

Smiles

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

InChI

InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

Property Name	Value
Molecular Formula	C12H13N5O4
Molecular Weight	291.1
AlogP	-1.5
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	150.44
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H13N5O4

Molecular Weight

291.1

AlogP

-1.5

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

150.44

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	606-58-6
NORMAN SUSDAT
FDA SRS	L7995C4D7F
PubChem	11824
ChemSpider	11331.0

Resources

Reference

CAS NUMBER

606-58-6

NORMAN SUSDAT

FDA SRS

L7995C4D7F

PubChem

11824

ChemSpider

11331.0

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

TOYOCAMYCIN

Structure

Physicochemical Descriptors

Cross References