EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QOP4K539MU
EPA CompTox	DTXSID30189998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QOP4K539MU

EPA CompTox

DTXSID30189998


InChI Key	NHVNXKFIZYSCEB-XLPZGREQSA-N
Smiles	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)/C(=C/1)C)CC2O
InChI	InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChI Key

NHVNXKFIZYSCEB-XLPZGREQSA-N

Smiles

O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)/C(=C/1)C)CC2O

InChI

InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

Property Name	Value
Molecular Formula	C10H17N2O14P3
Molecular Weight	481.99
AlogP	-0.75
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	244.4
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C10H17N2O14P3

Molecular Weight

481.99

AlogP

-0.75

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

244.4

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	365-08-2
NORMAN SUSDAT
FDA SRS	QOP4K539MU
PubChem	64968
ChemSpider	58493.0

Resources

Reference

CAS NUMBER

365-08-2

NORMAN SUSDAT

FDA SRS

QOP4K539MU

PubChem

64968

ChemSpider

58493.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THYMIDINE 5'-TRIPHOSPHATE

Structure

Physicochemical Descriptors

Cross References