EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JBU770V87C

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JBU770V87C


InChI Key	OTLLEIBWKHEHGU-UHFFFAOYSA-N
Smiles	Nc1ncnc2n(cnc12)C3OC(COC4C(O)C(O)C(OC4CO)OC(C(O)C(O[P](O)(O)=O)C(O)C(O)=O)C(O)=O)C(O)C3O
InChI	InChI=1S/C22H32N5O19P/c23-17-7-18(25-3-24-17)27(4-26-7)19-10(31)8(29)6(43-19)2-42-14-5(1-28)44-22(11(32)9(14)30)45-16(21(37)38)12(33)15(13(34)20(35)36)46-47(39,40)41/h3-6,8-16,19,22,28-34H,1-2H2,(H,35,36)(H,37,38)(H2,23,24,25)(H2,39,40,41)

InChI Key

OTLLEIBWKHEHGU-UHFFFAOYSA-N

Smiles

Nc1ncnc2n(cnc12)C3OC(COC4C(O)C(O)C(OC4CO)OC(C(O)C(O[P](O)(O)=O)C(O)C(O)=O)C(O)=O)C(O)C3O

InChI

InChI=1S/C22H32N5O19P/c23-17-7-18(25-3-24-17)27(4-26-7)19-10(31)8(29)6(43-19)2-42-14-5(1-28)44-22(11(32)9(14)30)45-16(21(37)38)12(33)15(13(34)20(35)36)46-47(39,40)41/h3-6,8-16,19,22,28-34H,1-2H2,(H,35,36)(H,37,38)(H2,23,24,25)(H2,39,40,41)

Property Name	Value
Molecular Formula	C22H32N5O19P1
Molecular Weight	701.14
AlogP	-6.39
Hydrogen Bond Acceptor	20.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	14.0
Polar Surface Area	389.51
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C22H32N5O19P1

Molecular Weight

701.14

AlogP

-6.39

Hydrogen Bond Acceptor

20.0

Hydrogen Bond Donor

12.0

Number of Rotational Bond

14.0

Polar Surface Area

389.51

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	23526-02-5
NORMAN SUSDAT
FDA SRS	JBU770V87C

Resources

Reference

CAS NUMBER

23526-02-5

NORMAN SUSDAT

FDA SRS

JBU770V87C

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

THURINGIENSIN

Structure

Physicochemical Descriptors

Cross References