EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60975381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60975381


InChI Key	HEDAITKJNKXWIZ-UHFFFAOYSA-N
Smiles	O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C2
InChI	InChI=1/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-29(22,23)26-28(20,21)5-27(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)

InChI Key

HEDAITKJNKXWIZ-UHFFFAOYSA-N

Smiles

O=C1NC(=O)N(C=C1C)C2OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C2

InChI

InChI=1/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-29(22,23)26-28(20,21)5-27(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)

Property Name	Value
Molecular Formula	C11H19N2O13P3
Molecular Weight	480.01
AlogP	-0.64
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	235.17
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C11H19N2O13P3

Molecular Weight

480.01

AlogP

-0.64

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

235.17

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	59957-94-7
NORMAN SUSDAT
PubChem	3386161

Resources

Reference

CAS NUMBER

59957-94-7

NORMAN SUSDAT

PubChem

3386161

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

THYMIDINE 5'-MONOPHOSPHATE, MONOANHYDRIDE WITH (PHOSPHONOMETHYL)PHOSPHONIC ACID

Structure

Physicochemical Descriptors

Cross References