EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GV1L2DZM2Z
EPA CompTox	DTXSID2040947

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GV1L2DZM2Z

EPA CompTox

DTXSID2040947


InChI Key	DYCJFJRCWPVDHY-LSCFUAHRSA-N
Smiles	OCC1OC(C(O)C1O)n1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14+,17+/m1/s1

InChI Key

DYCJFJRCWPVDHY-LSCFUAHRSA-N

Smiles

OCC1OC(C(O)C1O)n1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14+,17+/m1/s1

Property Name	Value
Molecular Formula	C17H17N5O6S1
Molecular Weight	419.09
AlogP	0.64
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	156.66
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C17H17N5O6S1

Molecular Weight

419.09

AlogP

0.64

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

156.66

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	38048-32-7
NORMAN SUSDAT
FDA SRS	GV1L2DZM2Z
PubChem	65407
ChemSpider	58871.0

Resources

Reference

CAS NUMBER

38048-32-7

NORMAN SUSDAT

FDA SRS

GV1L2DZM2Z

PubChem

65407

ChemSpider

58871.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-NITROBENZYLTHIOINOSINE

Structure

Physicochemical Descriptors

Cross References