EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LWV7PWE57U
EPA CompTox	DTXSID10891345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LWV7PWE57U

EPA CompTox

DTXSID10891345


InChI Key	RQLDKUSQKQMFCN-AEXVNIBOSA-N
Smiles	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)OC(=O)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O
InChI	InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1

InChI Key

RQLDKUSQKQMFCN-AEXVNIBOSA-N

Smiles

C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)OC(=O)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O

InChI

InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1

Property Name	Value
Molecular Formula	C21H39N5O14
Molecular Weight	585.25
AlogP	-6.92
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	14.0
Number of Rotational Bond	9.0
Polar Surface Area	326.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C21H39N5O14

Molecular Weight

585.25

AlogP

-6.92

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

14.0

Number of Rotational Bond

9.0

Polar Surface Area

326.0

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	11011-72-6
NORMAN SUSDAT
FDA SRS	LWV7PWE57U
PubChem	20055290
ChemSpider	16736543.0

Resources

Reference

CAS NUMBER

11011-72-6

NORMAN SUSDAT

FDA SRS

LWV7PWE57U

PubChem

20055290

ChemSpider

16736543.0

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

BLUENSOMYCIN

Structure

Physicochemical Descriptors

Cross References