EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80198717

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80198717


InChI Key	YBCREBUYVIOBIV-IOSLPCCCSA-N
Smiles	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-34(24,25)31-35(26,27)30-33(22,23)4-32(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H,26,27)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

InChI Key

YBCREBUYVIOBIV-IOSLPCCCSA-N

Smiles

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O

InChI

InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-34(24,25)31-35(26,27)30-33(22,23)4-32(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H,26,27)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

Property Name	Value
Molecular Formula	C11H19N5O15P4
Molecular Weight	584.98
AlogP	-1.4
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	316.43
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C11H19N5O15P4

Molecular Weight

584.98

AlogP

-1.4

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

316.43

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	50676-82-9
NORMAN SUSDAT
PubChem	6452238
ChemSpider	4954677.0

Resources

Reference

CAS NUMBER

50676-82-9

NORMAN SUSDAT

PubChem

6452238

ChemSpider

4954677.0

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'-(HYDROGEN ((HYDROXY((HYDROXY(PHOSPHONOOXY)PHOSPHINYL)OXY)PHOSPHINYL)METHYL)PHOSPHONATE)

Structure

Physicochemical Descriptors

Cross References