EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U32280404H
EPA CompTox	DTXSID40226085

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U32280404H

EPA CompTox

DTXSID40226085


InChI Key	VBHLKZHSCMQLTI-UHFFFAOYSA-N
Smiles	CC(=O)Nc1nc(=O)c2ncn(COCCOC(C)=O)c2[nH]1
InChI	InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)

InChI Key

VBHLKZHSCMQLTI-UHFFFAOYSA-N

Smiles

CC(=O)Nc1nc(=O)c2ncn(COCCOC(C)=O)c2[nH]1

InChI

InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)

Property Name	Value
Molecular Formula	C12H15N5O5
Molecular Weight	309.11
AlogP	0.68
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	131.95
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H15N5O5

Molecular Weight

309.11

AlogP

0.68

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

131.95

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	75128-73-3
NORMAN SUSDAT
FDA SRS	U32280404H
PubChem	653052
ChemSpider	567612.0

Resources

Reference

CAS NUMBER

75128-73-3

NORMAN SUSDAT

FDA SRS

U32280404H

PubChem

653052

ChemSpider

567612.0

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

DIACETYLACYCLOVIR

Structure

Physicochemical Descriptors

Cross References