EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8M475U5V7B
EPA CompTox	DTXSID70174262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8M475U5V7B

EPA CompTox

DTXSID70174262


InChI Key	CPBWQWQPPDBUKA-UHFFFAOYSA-N
Smiles	O=C1N=C(N)NC=2NCCNC12.O=S(=O)(O)O
InChI	InChI=1/C6H9N5O.H2O4S/c7-6-10-4-3(5(12)11-6)8-1-2-9-4;1-5(2,3)4/h8H,1-2H2,(H4,7,9,10,11,12);(H2,1,2,3,4)

InChI Key

CPBWQWQPPDBUKA-UHFFFAOYSA-N

Smiles

O=C1N=C(N)NC=2NCCNC12.O=S(=O)(O)O

InChI

InChI=1/C6H9N5O.H2O4S/c7-6-10-4-3(5(12)11-6)8-1-2-9-4;1-5(2,3)4/h8H,1-2H2,(H4,7,9,10,11,12);(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C6H9N5O
Molecular Weight	265.05
AlogP	-1.22
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Polar Surface Area	171.42
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C6H9N5O

Molecular Weight

265.05

AlogP

-1.22

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Polar Surface Area

171.42

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	20350-44-1
NORMAN SUSDAT
FDA SRS	8M475U5V7B

Resources

Reference

CAS NUMBER

20350-44-1

NORMAN SUSDAT

FDA SRS

8M475U5V7B

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

2-AMINO-5,6,7,8-TETRAHYDRO-1H-PTERIDIN-4-ONE SULPHATE

Structure

Physicochemical Descriptors

Cross References