EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	61D2G4IYVH
EPA CompTox	DTXSID60883210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

61D2G4IYVH

EPA CompTox

DTXSID60883210


InChI Key	XTWYTFMLZFPYCI-KQYNXXCUSA-N
Smiles	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
InChI	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

XTWYTFMLZFPYCI-KQYNXXCUSA-N

Smiles

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N

InChI

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Property Name	Value
Molecular Formula	C10H15N5O10P2
Molecular Weight	427.03
AlogP	-1.75
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	232.6
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C10H15N5O10P2

Molecular Weight

427.03

AlogP

-1.75

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

232.6

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	58-64-0
NORMAN SUSDAT
FDA SRS	61D2G4IYVH
PubChem	6022
ChemSpider	5800.0

Resources

Reference

CAS NUMBER

58-64-0

NORMAN SUSDAT

FDA SRS

61D2G4IYVH

PubChem

6022

ChemSpider

5800.0

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

ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE)

Structure

Physicochemical Descriptors

Cross References