EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DBK98M4ZT7
EPA CompTox	DTXSID901261206

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DBK98M4ZT7

EPA CompTox

DTXSID901261206


InChI Key	WWMWAMFHUSTZTA-UHFFFAOYSA-N
Smiles	Nc1ncnc2n(cnc12)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C(O)C3O
InChI	InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)

InChI Key

WWMWAMFHUSTZTA-UHFFFAOYSA-N

Smiles

Nc1ncnc2n(cnc12)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C(O)C3O

InChI

InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)

Property Name	Value
Molecular Formula	C10H17N5O16P4
Molecular Weight	586.96
AlogP	-1.51
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	325.66
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C10H17N5O16P4

Molecular Weight

586.96

AlogP

-1.51

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

325.66

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	1062-98-2
NORMAN SUSDAT
FDA SRS	DBK98M4ZT7

Resources

Reference

CAS NUMBER

1062-98-2

NORMAN SUSDAT

FDA SRS

DBK98M4ZT7

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

ADENOSINE TETRAPHOSPHATE

Structure

Physicochemical Descriptors

Cross References