EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	01WV7J708X
EPA CompTox	DTXSID30235328

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

01WV7J708X

EPA CompTox

DTXSID30235328


InChI Key	XKMLYUALXHKNFT-UUOKFMHZSA-N
Smiles	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N
InChI	InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

InChI Key

XKMLYUALXHKNFT-UUOKFMHZSA-N

Smiles

C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=O)N

InChI

InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

Property Name	Value
Molecular Formula	C10H16N5O14P3
Molecular Weight	522.99
AlogP	-2.09
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	8.0
Polar Surface Area	300.09
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C10H16N5O14P3

Molecular Weight

522.99

AlogP

-2.09

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

8.0

Polar Surface Area

300.09

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	86-01-1
NORMAN SUSDAT
FDA SRS	01WV7J708X
PubChem	6830
ChemSpider	6569.0

Resources

Reference

CAS NUMBER

86-01-1

NORMAN SUSDAT

FDA SRS

01WV7J708X

PubChem

6830

ChemSpider

6569.0

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

GUANOSINE TRIPHOSPHATE

Structure

Physicochemical Descriptors

Cross References