EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3A7MX9B7E8
EPA CompTox	DTXSID30861580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3A7MX9B7E8

EPA CompTox

DTXSID30861580


InChI Key	XJLXINKUBYWONI-NNYOXOHSSA-O
Smiles	NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChI	InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChI Key

XJLXINKUBYWONI-NNYOXOHSSA-O

Smiles

NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

Property Name	Value
Molecular Formula	C21H29N7O17P3
Molecular Weight	744.08
AlogP	-2.11
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	13.0
Polar Surface Area	365.78
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C21H29N7O17P3

Molecular Weight

744.08

AlogP

-2.11

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

13.0

Polar Surface Area

365.78

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	1184-16-3
NORMAN SUSDAT
FDA SRS	3A7MX9B7E8
PubChem	5886

Resources

Reference

CAS NUMBER

1184-16-3

NORMAN SUSDAT

FDA SRS

3A7MX9B7E8

PubChem

5886

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

TPN

Structure

Physicochemical Descriptors

Cross References