EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74B4VJV0WV
EPA CompTox	DTXSID90212690

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74B4VJV0WV

EPA CompTox

DTXSID90212690


InChI Key	NMPZCCZXCOMSDQ-XVFCMESISA-N
Smiles	O=C1N=C(N)C=CN1C2OC(CO)C3OP(=O)(O)OC23
InChI	InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1

InChI Key

NMPZCCZXCOMSDQ-XVFCMESISA-N

Smiles

O=C1N=C(N)C=CN1C2OC(CO)C3OP(=O)(O)OC23

InChI

InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1

Property Name	Value
Molecular Formula	C9H12N3O7P
Molecular Weight	305.04
AlogP	-1.16
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	147.12
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C9H12N3O7P

Molecular Weight

305.04

AlogP

-1.16

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

147.12

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	633-90-9
NORMAN SUSDAT
FDA SRS	74B4VJV0WV
PubChem	68934

Resources

Reference

CAS NUMBER

633-90-9

NORMAN SUSDAT

FDA SRS

74B4VJV0WV

PubChem

68934

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

CIFOSTODINE

Structure

Physicochemical Descriptors

Cross References