EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A3E4BQL3WG
EPA CompTox	DTXSID20148236

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A3E4BQL3WG

EPA CompTox

DTXSID20148236


InChI Key	NWXULHNEYYFVMF-UHFFFAOYSA-N
Smiles	CN1C(=O)N(CCCCC(C)(C)O)C(=O)c2[nH]cnc12
InChI	InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)

InChI Key

NWXULHNEYYFVMF-UHFFFAOYSA-N

Smiles

CN1C(=O)N(CCCCC(C)(C)O)C(=O)c2[nH]cnc12

InChI

InChI=1S/C13H20N4O3/c1-13(2,20)6-4-5-7-17-11(18)9-10(15-8-14-9)16(3)12(17)19/h8,20H,4-7H2,1-3H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H20N4O3
Molecular Weight	280.15
AlogP	0.36
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	92.91
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H20N4O3

Molecular Weight

280.15

AlogP

0.36

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

92.91

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	107767-55-5
NORMAN SUSDAT
FDA SRS	A3E4BQL3WG

Resources

Reference

CAS NUMBER

107767-55-5

NORMAN SUSDAT

FDA SRS

A3E4BQL3WG

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

1-(5-HYDROXY-5-METHYLHEXYL)-3-METHYLXANTHINE

Structure

Physicochemical Descriptors

Cross References