EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID30163753

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID30163753


InChI Key	CYYJCOXYBYJLIK-MCDZGGTQSA-L
Smiles	[Mg++].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1

InChI Key

CYYJCOXYBYJLIK-MCDZGGTQSA-L

Smiles

[Mg++].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O

InChI

InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1

Property Name	Value
Molecular Formula	C10H14MgN5O13P3
Molecular Weight	528.97
AlogP	-3.27
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	284.79
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C10H14MgN5O13P3

Molecular Weight

528.97

AlogP

-3.27

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

284.79

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	1476-84-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

1476-84-2

NORMAN SUSDAT

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...

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Last update: Monday, 3 November 2025

MAGNESIUM ATP

Structure

Physicochemical Descriptors

Cross References