EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F0X88YW0YK
EPA CompTox	DTXSID10904363

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F0X88YW0YK

EPA CompTox

DTXSID10904363


InChI Key	NOTGFIUVDGNKRI-UUOKFMHZSA-N
Smiles	O=P(O)(O)OCC2OC(n1cnc(C(=O)N)c1N)C(O)C2O
InChI	InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1

InChI Key

NOTGFIUVDGNKRI-UUOKFMHZSA-N

Smiles

O=P(O)(O)OCC2OC(n1cnc(C(=O)N)c1N)C(O)C2O

InChI

InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1

Property Name	Value
Molecular Formula	C9H15N4O8P1
Molecular Weight	338.06
AlogP	-1.92
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	204.37
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C9H15N4O8P1

Molecular Weight

338.06

AlogP

-1.92

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

204.37

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	3031-94-5
NORMAN SUSDAT
FDA SRS	F0X88YW0YK
PubChem	65110
ChemSpider	58620.0

Resources

Reference

CAS NUMBER

3031-94-5

NORMAN SUSDAT

FDA SRS

F0X88YW0YK

PubChem

65110

ChemSpider

58620.0

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

AICA RIBONUCLEOTIDE

Structure

Physicochemical Descriptors

Cross References