EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YVU35998K5
EPA CompTox	DTXSID0023741

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YVU35998K5

EPA CompTox

DTXSID0023741


InChI Key	GXFAIFRPOKBQRV-GHXCTMGLSA-N
Smiles	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)=CNC(N)=O)[C@H]1C[C@H](O)N=C(N)N1
InChI	InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1

InChI Key

GXFAIFRPOKBQRV-GHXCTMGLSA-N

Smiles

NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)=CNC(N)=O)[C@H]1C[C@H](O)N=C(N)N1

InChI

InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1

Property Name	Value
Molecular Formula	C25H43N13O10
Molecular Weight	685.33
AlogP	-3.22
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	17.0
Number of Rotational Bond	10.0
Polar Surface Area	412.29
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C25H43N13O10

Molecular Weight

685.33

AlogP

-3.22

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

17.0

Number of Rotational Bond

10.0

Polar Surface Area

412.29

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	32988-50-4
NORMAN SUSDAT
FDA SRS	YVU35998K5
PubChem	3037981
ChemSpider	2301596.0

Resources

Reference

CAS NUMBER

32988-50-4

NORMAN SUSDAT

FDA SRS

YVU35998K5

PubChem

3037981

ChemSpider

2301596.0

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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