EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9YVR68W306
EPA CompTox	DTXSID6046682

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9YVR68W306

EPA CompTox

DTXSID6046682


InChI Key	SAMRUMKYXPVKPA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O
InChI	InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)

InChI Key

SAMRUMKYXPVKPA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O

InChI

InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)

Property Name	Value
Molecular Formula	C31H55N3O6
Molecular Weight	565.41
AlogP	5.45
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	22.0
Polar Surface Area	137.4
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C31H55N3O6

Molecular Weight

565.41

AlogP

5.45

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

22.0

Polar Surface Area

137.4

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	55726-47-1
NORMAN SUSDAT
FDA SRS	9YVR68W306

Resources

Reference

CAS NUMBER

55726-47-1

NORMAN SUSDAT

FDA SRS

9YVR68W306

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ENOCITABINE

Structure

Physicochemical Descriptors

Cross References