EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I4N756M3GW
EPA CompTox	DTXSID80214800

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I4N756M3GW

EPA CompTox

DTXSID80214800


InChI Key	QSJFDOVQWZVUQG-XLPZGREQSA-N
Smiles	CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O
InChI	InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1

InChI Key

QSJFDOVQWZVUQG-XLPZGREQSA-N

Smiles

CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O

InChI

InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1

Property Name	Value
Molecular Formula	C10H13N2O7P1
Molecular Weight	304.05
AlogP	0.06
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	120.11
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H13N2O7P1

Molecular Weight

304.05

AlogP

0.06

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

120.11

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	6453-60-7
NORMAN SUSDAT
FDA SRS	I4N756M3GW
PubChem	12359154
ChemSpider	13628274.0

Resources

Reference

CAS NUMBER

6453-60-7

NORMAN SUSDAT

FDA SRS

I4N756M3GW

PubChem

12359154

ChemSpider

13628274.0

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

CYCLIC 3',5'-THYMIDINE MONOPHOSPHATE

Structure

Physicochemical Descriptors

Cross References