EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30895860

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30895860


InChI Key	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Smiles	O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChI	InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

InChI Key

ZJUKTBDSGOFHSH-WFMPWKQPSA-N

Smiles

O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O

InChI

InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

Property Name	Value
Molecular Formula	C14H20N6O5S1
Molecular Weight	384.12
AlogP	-1.44
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	182.63
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H20N6O5S1

Molecular Weight

384.12

AlogP

-1.44

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

182.63

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	979-92-0
NORMAN SUSDAT
ChemSpider	21232441.0

Resources

Reference

CAS NUMBER

979-92-0

NORMAN SUSDAT

ChemSpider

21232441.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

S-ADENOSYLHOMOCYSTEINE

Structure

Physicochemical Descriptors

Cross References