EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K40I59G1EF
EPA CompTox	DTXSID70967878

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K40I59G1EF

EPA CompTox

DTXSID70967878


InChI Key	SCNILGOVBBRMBK-FJFSNTMWSA-N
Smiles	Nc1nc(Nc2ccccc2)nc3n(cnc13)C4O[C@H](CO)[C@@H](O)[C@H]4O
InChI	InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15?/m1/s1

InChI Key

SCNILGOVBBRMBK-FJFSNTMWSA-N

Smiles

Nc1nc(Nc2ccccc2)nc3n(cnc13)C4O[C@H](CO)[C@@H](O)[C@H]4O

InChI

InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15?/m1/s1

Property Name	Value
Molecular Formula	C16H18N6O4
Molecular Weight	358.14
AlogP	-0.81
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	154.8
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H18N6O4

Molecular Weight

358.14

AlogP

-0.81

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

154.8

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	53296-10-9
NORMAN SUSDAT
FDA SRS	K40I59G1EF

Resources

Reference

CAS NUMBER

53296-10-9

NORMAN SUSDAT

FDA SRS

K40I59G1EF

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

2-PHENYLAMINOADENOSINE

Structure

Physicochemical Descriptors

Cross References