EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	212A76R77X
EPA CompTox	DTXSID8074499

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

212A76R77X

EPA CompTox

DTXSID8074499


InChI Key	HAEJPQIATWHALX-KQYNXXCUSA-N
Smiles	C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI	InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

HAEJPQIATWHALX-KQYNXXCUSA-N

Smiles

C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Property Name	Value
Molecular Formula	C10H15N4O14P3
Molecular Weight	507.98
AlogP	-1.51
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	273.34
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C10H15N4O14P3

Molecular Weight

507.98

AlogP

-1.51

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

273.34

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	132-06-9
NORMAN SUSDAT
FDA SRS	212A76R77X
PubChem	8583
ChemSpider	8265.0

Resources

Reference

CAS NUMBER

132-06-9

NORMAN SUSDAT

FDA SRS

212A76R77X

PubChem

8583

ChemSpider

8265.0

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

INOSINE TRIPHOSPHATE

Structure

Physicochemical Descriptors

Cross References