EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6U704SC0N2
EPA CompTox	DTXSID3058117

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6U704SC0N2

EPA CompTox

DTXSID3058117


InChI Key	MLDVVJZNWASRQL-UHFFFAOYSA-N
Smiles	CCOP(=S)(OCC)Oc1nc(nc(C)c1)N(C)C
InChI	InChI=1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3

InChI Key

MLDVVJZNWASRQL-UHFFFAOYSA-N

Smiles

CCOP(=S)(OCC)Oc1nc(nc(C)c1)N(C)C

InChI

InChI=1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C11H20N3O3P1S1
Molecular Weight	305.1
AlogP	2.53
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	56.71
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H20N3O3P1S1

Molecular Weight

305.1

AlogP

2.53

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

56.71

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	5221-49-8
NORMAN SUSDAT
FDA SRS	6U704SC0N2
PubChem	21289
ChemSpider	20013.0

Resources

Reference

CAS NUMBER

5221-49-8

NORMAN SUSDAT

FDA SRS

6U704SC0N2

PubChem

21289

ChemSpider

20013.0

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

PYRIMITATE

Structure

Physicochemical Descriptors

Cross References