EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10924945

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10924945


InChI Key	ZQSUAJRZJTUOEA-HNNXBMFYSA-N
Smiles	CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O
InChI	InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1

InChI Key

ZQSUAJRZJTUOEA-HNNXBMFYSA-N

Smiles

CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O

InChI

InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1

Property Name	Value
Molecular Formula	C21H26N6O6
Molecular Weight	458.19
AlogP	1.62
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	167.93
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H26N6O6

Molecular Weight

458.19

AlogP

1.62

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

167.93

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	124832-31-1
NORMAN SUSDAT
PubChem	135467921
ChemSpider	8109475.0

Resources

Reference

CAS NUMBER

124832-31-1

NORMAN SUSDAT

PubChem

135467921

ChemSpider

8109475.0

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

(S)-2-((2-IMINO-6-OXO-2,3-DIHYDRO-1H-PURIN-9(6H)-YL)METHOXY)ETHYL 2-(((BENZYLOXY)CARBONYL)AMINO)-3-METHYLBUTANOATE

Structure

Physicochemical Descriptors

Cross References