EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80192518

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80192518


InChI Key	RSKNEEODWFLVFF-UHFFFAOYSA-N
Smiles	Nc1nc(N)c(N)c(O)n1.OS(=O)(=O)O
InChI	InChI=1/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4)

InChI Key

RSKNEEODWFLVFF-UHFFFAOYSA-N

Smiles

Nc1nc(N)c(N)c(O)n1.OS(=O)(=O)O

InChI

InChI=1/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C4H9N5O5S
Molecular Weight	239.03
AlogP	-1.89
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Polar Surface Area	199.4
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C4H9N5O5S

Molecular Weight

239.03

AlogP

-1.89

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Polar Surface Area

199.4

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	35011-47-3
NORMAN SUSDAT
PubChem	135443549
ChemSpider	262051.0

Resources

Reference

CAS NUMBER

35011-47-3

NORMAN SUSDAT

PubChem

135443549

ChemSpider

262051.0

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...

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Last update: Monday, 3 November 2025

2,5,6-TRIAMINO-4(1H)-PYRIMIDINONE SULFATE (1:1)

Structure

Physicochemical Descriptors

Cross References