EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XV3S4KV26E
EPA CompTox	DTXSID201336294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XV3S4KV26E

EPA CompTox

DTXSID201336294


InChI Key	SRNWOUGRCWSEMX-TYASJMOZSA-N
Smiles	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O
InChI	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1

InChI Key

SRNWOUGRCWSEMX-TYASJMOZSA-N

Smiles

C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O

InChI

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1

Property Name	Value
Molecular Formula	C15H23N5O14P2
Molecular Weight	559.07
AlogP	-3.28
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	291.52
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C15H23N5O14P2

Molecular Weight

559.07

AlogP

-3.28

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

291.52

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	20762-30-5
NORMAN SUSDAT
FDA SRS	XV3S4KV26E
PubChem	33576
ChemSpider	388340.0

Resources

Reference

CAS NUMBER

20762-30-5

NORMAN SUSDAT

FDA SRS

XV3S4KV26E

PubChem

33576

ChemSpider

388340.0

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 DIPHOSPHATE RIBOSE

Structure

Physicochemical Descriptors

Cross References