EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40936076

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40936076


InChI Key	MDLYKUIFEHJVJD-UHFFFAOYSA-N
Smiles	O=C(OCC1OC(N2C=CC(=O)NC2=O)C3OC(OC13)(C)C)C
InChI	InChI=1/C14H18N2O7/c1-7(17)20-6-8-10-11(23-14(2,3)22-10)12(21-8)16-5-4-9(18)15-13(16)19/h4-5,8,10-12H,6H2,1-3H3,(H,15,18,19)

InChI Key

MDLYKUIFEHJVJD-UHFFFAOYSA-N

Smiles

O=C(OCC1OC(N2C=CC(=O)NC2=O)C3OC(OC13)(C)C)C

InChI

InChI=1/C14H18N2O7/c1-7(17)20-6-8-10-11(23-14(2,3)22-10)12(21-8)16-5-4-9(18)15-13(16)19/h4-5,8,10-12H,6H2,1-3H3,(H,15,18,19)

Property Name	Value
Molecular Formula	C14H18N2O7
Molecular Weight	326.11
AlogP	-0.07
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	109.11
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H18N2O7

Molecular Weight

326.11

AlogP

-0.07

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

109.11

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	15922-23-3
NORMAN SUSDAT
PubChem	3652569

Resources

Reference

CAS NUMBER

15922-23-3

NORMAN SUSDAT

PubChem

3652569

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

2',3'-O-(ISOPROPYLIDENE)URIDINE 5'-ACETATE

Structure

Physicochemical Descriptors

Cross References