EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID401001069

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID401001069


InChI Key	OKSSKVHGKYJNLL-ORQQJGPTSA-N
Smiles	NC1=NC23[C@@H](N1)[C@H](COC(=O)NS(O)(=O)=O)N=C(N)N2C[C@@H](OS(O)(=O)=O)C3(O)O
InChI	InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4+,5-,9?/m0/s1

InChI Key

OKSSKVHGKYJNLL-ORQQJGPTSA-N

Smiles

NC1=NC23[C@@H](N1)[C@H](COC(=O)NS(O)(=O)=O)N=C(N)N2C[C@@H](OS(O)(=O)=O)C3(O)O

InChI

InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4+,5-,9?/m0/s1

Property Name	Value
Molecular Formula	C10H17N7O11S2
Molecular Weight	475.04
AlogP	-5.0
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	5.0
Polar Surface Area	287.28
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C10H17N7O11S2

Molecular Weight

475.04

AlogP

-5.0

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

5.0

Polar Surface Area

287.28

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	80173-30-4
NORMAN SUSDAT
PubChem	49789085
ChemSpider	94808.0

Resources

Reference

CAS NUMBER

80173-30-4

NORMAN SUSDAT

PubChem

49789085

ChemSpider

94808.0

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

[{[10,10-DIHYDROXY-2,6-DIIMINO-9-(SULFOOXY)OCTAHYDRO-1H,8H-PYRROLO[1,2-C]PURIN-4-YL]METHOXY}(HYDROXY)METHYLIDENE]SULFAMIC ACID

Structure

Physicochemical Descriptors

Cross References