EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W2U467CIIL
EPA CompTox	DTXSID10207689

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W2U467CIIL

EPA CompTox

DTXSID10207689


InChI Key	LMXOHSDXUQEUSF-YECHIGJVSA-N
Smiles	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O
InChI	InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1

InChI Key

LMXOHSDXUQEUSF-YECHIGJVSA-N

Smiles

C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O

InChI

InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1

Property Name	Value
Molecular Formula	C15H23N7O5
Molecular Weight	381.18
AlogP	-2.06
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	208.65
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C15H23N7O5

Molecular Weight

381.18

AlogP

-2.06

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

208.65

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	58944-73-3
NORMAN SUSDAT
FDA SRS	W2U467CIIL
PubChem	65482
ChemSpider	58931.0

Resources

Reference

CAS NUMBER

58944-73-3

NORMAN SUSDAT

FDA SRS

W2U467CIIL

PubChem

65482

ChemSpider

58931.0

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

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Structure

Physicochemical Descriptors

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