EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1068510

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1068510


InChI Key	FLNFWLBPIADEAA-UHFFFAOYSA-N
Smiles	O=S(=O)(O)O.S=C1N=C2N=CNC2=C(N)N1
InChI	InChI=1/C5H5N5S.H2O4S/c6-3-2-4(8-1-7-2)10-5(11)9-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)

InChI Key

FLNFWLBPIADEAA-UHFFFAOYSA-N

Smiles

O=S(=O)(O)O.S=C1N=C2N=CNC2=C(N)N1

InChI

InChI=1/C5H5N5S.H2O4S/c6-3-2-4(8-1-7-2)10-5(11)9-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C5H5N5S
Molecular Weight	264.99
AlogP	-0.48
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Polar Surface Area	155.08
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C5H5N5S

Molecular Weight

264.99

AlogP

-0.48

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Polar Surface Area

155.08

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	49722-97-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

49722-97-6

NORMAN SUSDAT

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

1,7-DIHYDRO-2H-ADENINE-2-THIONE SULPHATE

Structure

Physicochemical Descriptors

Cross References