EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2SX2BU5NZP
EPA CompTox	DTXSID00956856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2SX2BU5NZP

EPA CompTox

DTXSID00956856


InChI Key	DMJWGQPYNRPLGA-UHFFFAOYSA-N
Smiles	O=C1NC=NC2=C1N=CN2C3OC4COP(=O)(O)OC4C3O
InChI	InChI=1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)

InChI Key

DMJWGQPYNRPLGA-UHFFFAOYSA-N

Smiles

O=C1NC=NC2=C1N=CN2C3OC4COP(=O)(O)OC4C3O

InChI

InChI=1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)

Property Name	Value
Molecular Formula	C10H11N4O7P
Molecular Weight	330.04
AlogP	-0.69
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	149.05
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C10H11N4O7P

Molecular Weight

330.04

AlogP

-0.69

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

149.05

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	3545-76-4
NORMAN SUSDAT
FDA SRS	2SX2BU5NZP

Resources

Reference

CAS NUMBER

3545-76-4

NORMAN SUSDAT

FDA SRS

2SX2BU5NZP

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

INOSINE CYCLIC 3',5'-(HYDROGEN PHOSPHATE)

Structure

Physicochemical Descriptors

Cross References