EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	63X7MBT2LQ
EPA CompTox	DTXSID1040459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

63X7MBT2LQ

EPA CompTox

DTXSID1040459


InChI Key	CJGYSWNGNKCJSB-YVLZZHOMSA-N
Smiles	CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC
InChI	InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15+,18+/m0/s1

InChI Key

CJGYSWNGNKCJSB-YVLZZHOMSA-N

Smiles

CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC

InChI

InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15+,18+/m0/s1

Property Name	Value
Molecular Formula	C18H24N5O8P1
Molecular Weight	469.14
AlogP	2.34
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	167.48
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C18H24N5O8P1

Molecular Weight

469.14

AlogP

2.34

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

167.48

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	362-74-3
NORMAN SUSDAT
FDA SRS	63X7MBT2LQ
PubChem	9687
ChemSpider	9306.0

Resources

Reference

CAS NUMBER

362-74-3

NORMAN SUSDAT

FDA SRS

63X7MBT2LQ

PubChem

9687

ChemSpider

9306.0

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, 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

BUCLADESINE

Structure

Physicochemical Descriptors

Cross References